(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

C25H22ClNO4 — CID 67256121

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C25H22ClNO4/c1-31-19-6-4-5-18(15-19)16-9-11-17(12-10-16)24(28)27-22(13-14-23(27)25(29)30)20-7-2-3-8-21(20)26/h2-12,15,22-23H,13-14H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyJOVYMRPLSIFMEA-PKTZIBPZSA-N
MW435.91 g/mol
LogP5.45
Rot. Bonds5

About (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67256121) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67256121
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C25H22ClNO4/c1-31-19-6-4-5-18(15-19)16-9-11-17(12-10-16)24(28)27-22(13-14-23(27)25(29)30)20-7-2-3-8-21(20)26/h2-12,15,22-23H,13-14H2,1H3,(H,29,30)/t22-,23+/m1/s1
InChIKeyJOVYMRPLSIFMEA-PKTZIBPZSA-N
XLogP5.45
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53257662
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 77255537
(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 139450306
(2S,5R)-1-[4-(3-carbamimidoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 67260681
(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 160510299
(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 123852031
(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 53258221
(2S,5R)-5-(2-chlorophenyl)-1-[4-(6-methyl-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 53258339
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67258080
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225806
(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 162396163

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67256121) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is COc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JOVYMRPLSIFMEA-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO4/c1-31-19-6-4-5-18(15-19)16-9-11-17(12-10-16)24(28)27-22(13-14-23(27)25(29)30)20-7-2-3-8-21(20)26/h2-12,15,22-23H,13-14H2,1H3,(H,29,30)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 435.91 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67256121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).