(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

C24H26ClNO3 — CID 67255434

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H26ClNO3/c25-20-9-5-4-8-19(20)21-14-15-22(24(28)29)26(21)23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-9,17-18,21-22H,10-15H2,(H,28,29)/t17?,18?,21-,22+/m1/s1
InChIKeyJBYOOBWCVHUWDZ-MEZULJMPSA-N
MW411.93 g/mol
LogP5.43
Rot. Bonds4

About (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (PubChem CID 67255434) has the molecular formula C24H26ClNO3 and a molecular weight of 411.93 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
PubChem CID67255434
Molecular FormulaC24H26ClNO3
Molecular Weight411.93 g/mol
Exact Mass411.16
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H26ClNO3/c25-20-9-5-4-8-19(20)21-14-15-22(24(28)29)26(21)23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-9,17-18,21-22H,10-15H2,(H,28,29)/t17?,18?,21-,22+/m1/s1
InChIKeyJBYOOBWCVHUWDZ-MEZULJMPSA-N
XLogP5.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.93
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-Chlorophenyl)-1-cyclohexyl-6-oxopiperidine-3-carboxylic acid
CID 2803155
(2S,5R)-5-(2-chlorophenyl)-1-(2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257226
(2S,5R)-5-(2-chlorophenyl)-1-(3''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53257229
(2S,5R)-5-(2-chlorophenyl)-1-(5''-cyano-2''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258467
(2S,5R)-5-(2-chlorophenyl)-1-(2''-cyano-2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258835
(2S,5R)-5-(2-chlorophenyl)-1-(3''-cyano-4''-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 53258942
(2S,5R)-5-(2-chlorophenyl)-1-(3'',5''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67256001
(2S,5R)-5-(2-chlorophenyl)-1-(2''-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257334
(2S,5R)-5-(2-chlorophenyl)-1-(2-(trifluoromethyl)-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67257754
(2S,5R)-5-(2-chlorophenyl)-1-(2-fluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 67260878
(2S,5R)-1-(2''-chloro-5''-cyano-[1,1''-biphenyl]-4-carbonyl)-5-(2-fluorophenyl)pyrrolidine-2-carboxylic acid
CID 67261944
(2S,5R)-5-(2-chlorophenyl)-1-(2'',4''-difluoro-[1,1''-biphenyl]-4-carbonyl)pyrrolidine-2-carboxylic acid
CID 71225382

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid (CID 67255434) is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)C1CCC(c2ccccc2)CC1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JBYOOBWCVHUWDZ-MEZULJMPSA-N. The full InChI is InChI=1S/C24H26ClNO3/c25-20-9-5-4-8-19(20)21-14-15-22(24(28)29)26(21)23(27)18-12-10-17(11-13-18)16-6-2-1-3-7-16/h1-9,17-18,21-22H,10-15H2,(H,28,29)/t17?,18?,21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid has a molecular weight of 411.93 g/mol, XLogP of 5.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylcyclohexanecarbonyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67255434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).