(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

C110H117Cl3F5N7O17 — CID 158061481

IUPAC(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3F)cc12.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C34H35Cl2FN2O4.C27H34FNO4.C25H18ClF2N3O5.C24H30FNO4/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;26-13-4-6-20(14(9-13)12-3-5-21-16(8-12)23(29)30-36-21)35-22-11-17(27)15(10-18(22)28)24(32)31-7-1-2-19(31)25(33)34;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);10-11,16-19,23H,1-9,12-15H2,(H,31,32);3-6,8-11,19H,1-2,7H2,(H2,29,30)(H,33,34);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29)/t30-,32?;16?,17?,18?,23-,27?;19-;15?,16?,17?,20-,24?/m0000/s1
InChIKeyFKRZTZHCFHGBTF-BEYKUFKGSA-N
MW2010.53 g/mol
LogP22.87
Rot. Bonds25

About (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 158061481) has the molecular formula C110H117Cl3F5N7O17 and a molecular weight of 2010.53 g/mol. Its IUPAC name is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
PubChem CID158061481
Molecular FormulaC110H117Cl3F5N7O17
Molecular Weight2010.53 g/mol
Exact Mass2007.75
IUPAC Name(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3F)cc12.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F
InChIInChI=1S/C34H35Cl2FN2O4.C27H34FNO4.C25H18ClF2N3O5.C24H30FNO4/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;26-13-4-6-20(14(9-13)12-3-5-21-16(8-12)23(29)30-36-21)35-22-11-17(27)15(10-18(22)28)24(32)31-7-1-2-19(31)25(33)34;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);10-11,16-19,23H,1-9,12-15H2,(H,31,32);3-6,8-11,19H,1-2,7H2,(H2,29,30)(H,33,34);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29)/t30-,32?;16?,17?,18?,23-,27?;19-;15?,16?,17?,20-,24?/m0000/s1
InChIKeyFKRZTZHCFHGBTF-BEYKUFKGSA-N
XLogP22.87
TPSA322.65 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds25
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002010.53
LogP ≤ 522.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[1-[1-(5-chloro-6-methyl-2-pyridinyl)piperidin-4-yl]-6-fluoro-3-methylindazole-5-carbonyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 158829993
(2S)-1-[4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 130184866
1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 138699860
(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-4-[(3-chloro-4-methylphenoxy)methyl]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-chloro-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[(2-isocyano-2-adamantyl)oxymethyl]benzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-2-fluoro-4-[[1-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-4-yl]methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 159292303
(2S)-1-[4-(4-chloro-2-phenylphenoxy)-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118652161
(2S)-1-[5-cyclopropyl-4-[[1-[(1S)-1-(3,5-dichlorophenyl)-2,2-difluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid
CID 118653854
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]piperidine-2-carboxylic acid
CID 118653761
methyl 5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoate
CID 118110472
tert-butyl (2S)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)ethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 118653917
(2S,4R)-1-[5-cyclopropyl-4-[[1-[1-(3,5-dichlorophenyl)-2,2,2-trifluoroethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118653742
(2,2,2-trifluoroacetyl) (2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]-3-methylazetidin-3-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylate
CID 137442505
(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid
CID 118649034

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid (CID 158061481) is (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is Cc1cc(C(=O)N2CCC[C@H]2C(=O)O)c(F)cc1OCC12CC3CC(CC(C3)C1)C2.Nc1noc2ccc(-c3cc(Cl)ccc3Oc3cc(F)c(C(=O)N4CCC[C@H]4C(=O)O)cc3F)cc12.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC2CCN(C(c3ccccc3)c3cc(Cl)cc(Cl)c3)CC2)cc1F.O=C(O)[C@@H]1CCCN1C(=O)c1cc(C2CCC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.
What is the InChIKey of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FKRZTZHCFHGBTF-BEYKUFKGSA-N. The full InChI is InChI=1S/C34H35Cl2FN2O4.C27H34FNO4.C25H18ClF2N3O5.C24H30FNO4/c35-25-15-24(16-26(36)17-25)32(23-5-2-1-3-6-23)38-13-10-21(11-14-38)20-43-31-19-29(37)28(18-27(31)22-8-9-22)33(40)39-12-4-7-30(39)34(41)42;28-22-11-24(33-15-27-12-16-7-17(13-27)9-18(8-16)14-27)20(19-3-1-4-19)10-21(22)25(30)29-6-2-5-23(29)26(31)32;26-13-4-6-20(14(9-13)12-3-5-21-16(8-12)23(29)30-36-21)35-22-11-17(27)15(10-18(22)28)24(32)31-7-1-2-19(31)25(33)34;1-14-5-18(22(27)26-4-2-3-20(26)23(28)29)19(25)9-21(14)30-13-24-10-15-6-16(11-24)8-17(7-15)12-24/h1-3,5-6,15-19,21-22,30,32H,4,7-14,20H2,(H,41,42);10-11,16-19,23H,1-9,12-15H2,(H,31,32);3-6,8-11,19H,1-2,7H2,(H2,29,30)(H,33,34);5,9,15-17,20H,2-4,6-8,10-13H2,1H3,(H,28,29)/t30-,32?;16?,17?,18?,23-,27?;19-;15?,16?,17?,20-,24?/m0000/s1.
What are the key properties of (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 2010.53 g/mol, XLogP of 22.87, 25 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[4-(1-adamantylmethoxy)-5-cyclobutyl-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-(1-adamantylmethoxy)-2-fluoro-5-methylbenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[4-[2-(3-amino-1,2-benzoxazol-5-yl)-4-chlorophenoxy]-2,5-difluorobenzoyl]pyrrolidine-2-carboxylic acid;(2S)-1-[5-cyclopropyl-4-[[1-[(3,5-dichlorophenyl)-phenylmethyl]piperidin-4-yl]methoxy]-2-fluorobenzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158061481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).