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

C24H20ClNO3 — CID 67260263

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20ClNO3/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/h1-13,21-22H,14-15H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyQASOMSANFQTVDE-YADHBBJMSA-N
MW405.88 g/mol
LogP5.44
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67260263) has the molecular formula C24H20ClNO3 and a molecular weight of 405.88 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID67260263
Molecular FormulaC24H20ClNO3
Molecular Weight405.88 g/mol
Exact Mass405.11
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C24H20ClNO3/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/h1-13,21-22H,14-15H2,(H,28,29)/t21-,22+/m1/s1
InChIKeyQASOMSANFQTVDE-YADHBBJMSA-N
XLogP5.44
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.44
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-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid (CID 67260263) is (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)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-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is QASOMSANFQTVDE-YADHBBJMSA-N. The full InChI is InChI=1S/C24H20ClNO3/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/h1-13,21-22H,14-15H2,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(4-phenylbenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 405.88 g/mol, XLogP of 5.44, 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-phenylbenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67260263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).