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

C24H19ClFNO3 — CID 53257229

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C24H19ClFNO3/c25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/h1-11,14,21-22H,12-13H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyXPCGMOWUMJJEBQ-YADHBBJMSA-N
MW423.87 g/mol
LogP5.58
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53257229) has the molecular formula C24H19ClFNO3 and a molecular weight of 423.87 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53257229
Molecular FormulaC24H19ClFNO3
Molecular Weight423.87 g/mol
Exact Mass423.10
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1
InChIInChI=1S/C24H19ClFNO3/c25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/h1-11,14,21-22H,12-13H2,(H,29,30)/t21-,22+/m1/s1
InChIKeyXPCGMOWUMJJEBQ-YADHBBJMSA-N
XLogP5.58
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.87
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2s)-2-[(2,4-Dichloro-Benzoyl)-(3-Trifluoromethyl-Benzyl)-Amino]-3-Phenyl-Propionic Acid
CID 447368
(S)-2-(2-Chloro-benzoylamino)-3-(2''-dimethylaminomethyl-biphenyl-4-yl)-propionic acid
CID 44330626
(2S,4S,5R)-5-(4-chlorophenyl)-2-isobutyl-1-[4-(trifluoromethyl)benzoyl]pyrrolidine-2,4-dicarboxylic acid
CID 5275423
(2R,4R)-2-(2-chlorophenyl)-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 145953626
1-Benzoyl-3-tert-butyl-4-(2,5-dichlorobenzoyl)-5-phenylpyrrolidine-2-carboxylic acid
CID 13588670
2-[Benzyl-(2,4-dichloro-benzoyl)-amino]-3-phenyl-propionic acid
CID 504682
(S)-2-(2,4-dichloro-N-(3-fluorobenzyl)benzamido)-3-phenylpropanoic acid
CID 504684
2-[(2,4-Dichloro-benzoyl)-(3-trifluoromethyl-benzyl)-amino]-3-phenyl-propionic acid
CID 4468931
(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-(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

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 53257229) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2cccc(F)c2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is XPCGMOWUMJJEBQ-YADHBBJMSA-N. The full InChI is InChI=1S/C24H19ClFNO3/c25-20-7-2-1-6-19(20)21-12-13-22(24(29)30)27(21)23(28)16-10-8-15(9-11-16)17-4-3-5-18(26)14-17/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-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 423.87 g/mol, XLogP of 5.58, 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-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53257229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).