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

C24H19Cl2NO3 — CID 123852031

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C24H19Cl2NO3/c25-19-9-5-4-8-17(19)21-12-13-22(24(29)30)27(21)23(28)18-11-10-16(14-20(18)26)15-6-2-1-3-7-15/h1-11,14,21-22H,12-13H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyJCRVEDJHXHPHGH-YADHBBJMSA-N
MW440.33 g/mol
LogP6.09
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 123852031) has the molecular formula C24H19Cl2NO3 and a molecular weight of 440.33 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID123852031
Molecular FormulaC24H19Cl2NO3
Molecular Weight440.33 g/mol
Exact Mass439.07
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1Cl
InChIInChI=1S/C24H19Cl2NO3/c25-19-9-5-4-8-17(19)21-12-13-22(24(29)30)27(21)23(28)18-11-10-16(14-20(18)26)15-6-2-1-3-7-15/h1-11,14,21-22H,12-13H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyJCRVEDJHXHPHGH-YADHBBJMSA-N
XLogP6.09
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.33
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (CID 123852031) is (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1Cl.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is JCRVEDJHXHPHGH-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19Cl2NO3/c25-19-9-5-4-8-17(19)21-12-13-22(24(29)30)27(21)23(28)18-11-10-16(14-20(18)26)15-6-2-1-3-7-15/h1-11,14,21-22H,12-13H2,(H,29,30)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 440.33 g/mol, XLogP of 6.09, 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-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 123852031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).