(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

C213H262F10N8O36 — CID 159192128

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESCC1O[C@H](C)[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.CC[C@@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O.CC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.O=C(O)C1=CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/2C28H36FNO4.C27H34FNO5.C26H30F3NO4.3C26H32FNO5.C26H30FNO4/c2*1-2-19-5-6-30(25(19)27(32)33)26(31)22-10-21(20-3-4-20)24(11-23(22)29)34-15-28-12-16-7-17(13-28)9-18(8-16)14-28;1-14-24(26(31)32)29(15(2)34-14)25(30)21-8-20(19-3-4-19)23(9-22(21)28)33-13-27-10-16-5-17(11-27)7-18(6-16)12-27;27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;2*1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;27-21-10-23(32-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)24(29)28-5-1-2-22(28)25(30)31/h2*10-11,16-20,25H,2-9,12-15H2,1H3,(H,32,33);8-9,14-19,24H,3-7,10-13H2,1-2H3,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,32,33);2*7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);2,9-10,15-18H,1,3-8,11-14H2,(H,30,31)/t2*16?,17?,18?,19-,25-,28?;14-,15?,16?,17?,18?,24+,27?;14?,15?,16?,21-,25?;14-,15?,16?,17?,23+,26?;14-,15?,16?,17?,23-,26?;14?,15?,16?,18-,22-,26?;/m1010100./s1
InChIKeyKOFISRMTVKPZBB-MPGBPMLKSA-N
MW3700.44 g/mol
LogP39.65
Rot. Bonds50

About (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (PubChem CID 159192128) has the molecular formula C213H262F10N8O36 and a molecular weight of 3700.44 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
PubChem CID159192128
Molecular FormulaC213H262F10N8O36
Molecular Weight3700.44 g/mol
Exact Mass3697.88
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid
SMILESCC1O[C@H](C)[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.CC[C@@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O.CC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.O=C(O)C1=CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/2C28H36FNO4.C27H34FNO5.C26H30F3NO4.3C26H32FNO5.C26H30FNO4/c2*1-2-19-5-6-30(25(19)27(32)33)26(31)22-10-21(20-3-4-20)24(11-23(22)29)34-15-28-12-16-7-17(13-28)9-18(8-16)14-28;1-14-24(26(31)32)29(15(2)34-14)25(30)21-8-20(19-3-4-19)23(9-22(21)28)33-13-27-10-16-5-17(11-27)7-18(6-16)12-27;27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;2*1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;27-21-10-23(32-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)24(29)28-5-1-2-22(28)25(30)31/h2*10-11,16-20,25H,2-9,12-15H2,1H3,(H,32,33);8-9,14-19,24H,3-7,10-13H2,1-2H3,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,32,33);2*7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);2,9-10,15-18H,1,3-8,11-14H2,(H,30,31)/t2*16?,17?,18?,19-,25-,28?;14-,15?,16?,17?,18?,24+,27?;14?,15?,16?,21-,25?;14-,15?,16?,17?,23+,26?;14-,15?,16?,17?,23-,26?;14?,15?,16?,18-,22-,26?;/m1010100./s1
InChIKeyKOFISRMTVKPZBB-MPGBPMLKSA-N
XLogP39.65
TPSA582.64 Ų
H-Bond Donors9
H-Bond Acceptors28
Rotatable Bonds50
Heavy Atoms267
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003700.44
LogP ≤ 539.65
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1028

Analyze (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid with MolForge

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Launch Full Analysis

Related Compounds

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2R,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-1,3-thiazolidine-4-carboxylic acid;methane
CID 161101946
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methylpyrrolidine-2-carboxylic acid
CID 118648998
(2S,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 118653863
(2S,3S)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138699490
(2S,3R)-1-[5-cyclopropyl-4-[(3,7-dimethyl-1-bicyclo[3.3.1]nonanyl)methoxy]-2-fluorobenzoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 138700113
(4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-3-methylpyrrolidine-2-carboxylic acid
CID 118649104
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034
1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-methoxypyrrolidine-2-carboxylic acid
CID 118648829
(6S)-5-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-azaspiro[2.4]heptane-6-carboxylic acid
CID 118653867
(2S,4R,5R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,5-dimethylpyrrolidine-2-carboxylic acid
CID 130192392
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid
CID 118653894
methyl (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxy-4-(trifluoromethyl)pyrrolidine-2-carboxylate
CID 118653931

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid (CID 159192128) is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is CC1O[C@H](C)[C@@H](C(=O)O)N1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.CC[C@@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H]1C(=O)O.CC[C@H]1CCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.C[C@H]1OCN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@@H]1C(=O)O.O=C(O)C1=CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1CC(F)(F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@H](O)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
The InChIKey is KOFISRMTVKPZBB-MPGBPMLKSA-N. The full InChI is InChI=1S/2C28H36FNO4.C27H34FNO5.C26H30F3NO4.3C26H32FNO5.C26H30FNO4/c2*1-2-19-5-6-30(25(19)27(32)33)26(31)22-10-21(20-3-4-20)24(11-23(22)29)34-15-28-12-16-7-17(13-28)9-18(8-16)14-28;1-14-24(26(31)32)29(15(2)34-14)25(30)21-8-20(19-3-4-19)23(9-22(21)28)33-13-27-10-16-5-17(11-27)7-18(6-16)12-27;27-20-7-22(34-13-25-8-14-3-15(9-25)5-16(4-14)10-25)18(17-1-2-17)6-19(20)23(31)30-12-26(28,29)11-21(30)24(32)33;2*1-14-23(25(30)31)28(13-33-14)24(29)20-7-19(18-2-3-18)22(8-21(20)27)32-12-26-9-15-4-16(10-26)6-17(5-15)11-26;27-21-8-23(33-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(30)28-12-18(29)6-22(28)25(31)32;27-21-10-23(32-14-26-11-15-6-16(12-26)8-17(7-15)13-26)19(18-3-4-18)9-20(21)24(29)28-5-1-2-22(28)25(30)31/h2*10-11,16-20,25H,2-9,12-15H2,1H3,(H,32,33);8-9,14-19,24H,3-7,10-13H2,1-2H3,(H,31,32);6-7,14-17,21H,1-5,8-13H2,(H,32,33);2*7-8,14-18,23H,2-6,9-13H2,1H3,(H,30,31);7-8,14-18,22,29H,1-6,9-13H2,(H,31,32);2,9-10,15-18H,1,3-8,11-14H2,(H,30,31)/t2*16?,17?,18?,19-,25-,28?;14-,15?,16?,17?,18?,24+,27?;14?,15?,16?,21-,25?;14-,15?,16?,17?,23+,26?;14-,15?,16?,17?,23-,26?;14?,15?,16?,18-,22-,26?;/m1010100./s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid?
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid has a molecular weight of 3700.44 g/mol, XLogP of 39.65, 50 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4,4-difluoropyrrolidine-2-carboxylic acid;1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,3-dihydropyrrole-5-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-2,5-dimethyl-1,3-oxazolidine-4-carboxylic acid;(2R,3R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,3S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-3-ethylpyrrolidine-2-carboxylic acid;(2S,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-hydroxypyrrolidine-2-carboxylic acid;(4S,5R)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid;(4S,5S)-3-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-5-methyl-1,3-oxazolidine-4-carboxylic acid is sourced from PubChem (CID 159192128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).