(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid

C136H166F9N5O22 — CID 157397615

IUPAC(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)[C@H]1C.CO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C.O=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C=C(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)cc1C1CC1
InChIInChI=1S/2C28H36FNO5.C27H29F4NO4.C27H34FNO4.C26H31F2NO4/c2*1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28;28-21-8-23(36-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(33)32-12-18(27(29,30)31)6-22(32)25(34)35;28-23-11-24(33-15-27-12-16-6-17(13-27)8-18(7-16)14-27)21(19-3-4-19)10-22(23)26(32)29-5-1-2-20(29)9-25(30)31;27-18-6-22(25(31)32)29(12-18)24(30)23-20(17-1-2-17)7-19(8-21(23)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26/h2*8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33);6-8,14-17,22H,1-5,9-13H2,(H,34,35);10-11,16-20H,1-9,12-15H2,(H,30,31);7-8,14-18,22H,1-6,9-13H2,(H,31,32)/t15?,16?,17?,18?,24-,25-,28?;15-,16?,17?,18?,24+,25-,28?;14?,15?,16?,22-,26?;16?,17?,18?,20-,27?;14?,15?,16?,18-,22+,26?/m00001/s1
InChIKeyBMTKEZGPDAUPCS-XKWNZMOUSA-N
MW2393.82 g/mol
LogP25.73
Rot. Bonds33

About (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid

(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid (PubChem CID 157397615) has the molecular formula C136H166F9N5O22 and a molecular weight of 2393.82 g/mol. Its IUPAC name is (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
PubChem CID157397615
Molecular FormulaC136H166F9N5O22
Molecular Weight2393.82 g/mol
Exact Mass2392.19
IUPAC Name(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid
SMILESCO[C@@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)[C@H]1C.CO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C.O=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C=C(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)cc1C1CC1
InChIInChI=1S/2C28H36FNO5.C27H29F4NO4.C27H34FNO4.C26H31F2NO4/c2*1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28;28-21-8-23(36-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(33)32-12-18(27(29,30)31)6-22(32)25(34)35;28-23-11-24(33-15-27-12-16-6-17(13-27)8-18(7-16)14-27)21(19-3-4-19)10-22(23)26(32)29-5-1-2-20(29)9-25(30)31;27-18-6-22(25(31)32)29(12-18)24(30)23-20(17-1-2-17)7-19(8-21(23)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26/h2*8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33);6-8,14-17,22H,1-5,9-13H2,(H,34,35);10-11,16-20H,1-9,12-15H2,(H,30,31);7-8,14-18,22H,1-6,9-13H2,(H,31,32)/t15?,16?,17?,18?,24-,25-,28?;15-,16?,17?,18?,24+,25-,28?;14?,15?,16?,22-,26?;16?,17?,18?,20-,27?;14?,15?,16?,18-,22+,26?/m00001/s1
InChIKeyBMTKEZGPDAUPCS-XKWNZMOUSA-N
XLogP25.73
TPSA352.66 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds33
Heavy Atoms172
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002393.82
LogP ≤ 525.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The IUPAC name of (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid (CID 157397615) is (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid.
What is the SMILES notation for (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The canonical SMILES for (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid is CO[C@@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)[C@H]1C.CO[C@H]1CN(C(=O)c2cc(C3CC3)c(OCC34CC5CC(CC(C5)C3)C4)cc2F)[C@H](C(=O)O)C1C.O=C(O)C[C@@H]1CCCN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C=C(C(F)(F)F)CN1C(=O)c1cc(C2CC2)c(OCC23CC4CC(CC(C4)C2)C3)cc1F.O=C(O)[C@@H]1C[C@@H](F)CN1C(=O)c1c(F)cc(OCC23CC4CC(CC(C4)C2)C3)cc1C1CC1.
What is the InChIKey of (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
The InChIKey is BMTKEZGPDAUPCS-XKWNZMOUSA-N. The full InChI is InChI=1S/2C28H36FNO5.C27H29F4NO4.C27H34FNO4.C26H31F2NO4/c2*1-15-24(34-2)13-30(25(15)27(32)33)26(31)21-8-20(19-3-4-19)23(9-22(21)29)35-14-28-10-16-5-17(11-28)7-18(6-16)12-28;28-21-8-23(36-13-26-9-14-3-15(10-26)5-16(4-14)11-26)19(17-1-2-17)7-20(21)24(33)32-12-18(27(29,30)31)6-22(32)25(34)35;28-23-11-24(33-15-27-12-16-6-17(13-27)8-18(7-16)14-27)21(19-3-4-19)10-22(23)26(32)29-5-1-2-20(29)9-25(30)31;27-18-6-22(25(31)32)29(12-18)24(30)23-20(17-1-2-17)7-19(8-21(23)28)33-13-26-9-14-3-15(10-26)5-16(4-14)11-26/h2*8-9,15-19,24-25H,3-7,10-14H2,1-2H3,(H,32,33);6-8,14-17,22H,1-5,9-13H2,(H,34,35);10-11,16-20H,1-9,12-15H2,(H,30,31);7-8,14-18,22H,1-6,9-13H2,(H,31,32)/t15?,16?,17?,18?,24-,25-,28?;15-,16?,17?,18?,24+,25-,28?;14?,15?,16?,22-,26?;16?,17?,18?,20-,27?;14?,15?,16?,18-,22+,26?/m00001/s1.
What are the key properties of (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid?
(2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid has a molecular weight of 2393.82 g/mol, XLogP of 25.73, 33 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[4-(1-adamantylmethoxy)-2-cyclopropyl-6-fluorobenzoyl]-4-fluoropyrrolidine-2-carboxylic acid;(2S,3R,4S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;(2S,4R)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-methoxy-3-methylpyrrolidine-2-carboxylic acid;2-[(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]pyrrolidin-2-yl]acetic acid;(2S)-1-[4-(1-adamantylmethoxy)-5-cyclopropyl-2-fluorobenzoyl]-4-(trifluoromethyl)-2,5-dihydropyrrole-2-carboxylic acid is sourced from PubChem (CID 157397615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).