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

C25H22ClNO3 — CID 67257137

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C25H22ClNO3/c1-16-5-4-6-19(15-16)17-9-11-18(12-10-17)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
InChIKeyNCGVJSFHVZLYGB-PKTZIBPZSA-N
MW419.91 g/mol
LogP5.75
Rot. Bonds4

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 67257137) has the molecular formula C25H22ClNO3 and a molecular weight of 419.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID67257137
Molecular FormulaC25H22ClNO3
Molecular Weight419.91 g/mol
Exact Mass419.13
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1cccc(-c2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)c1
InChIInChI=1S/C25H22ClNO3/c1-16-5-4-6-19(15-16)17-9-11-18(12-10-17)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
InChIKeyNCGVJSFHVZLYGB-PKTZIBPZSA-N
XLogP5.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.91
LogP ≤ 55.75
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-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 67257137) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is Cc1cccc(-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-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NCGVJSFHVZLYGB-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO3/c1-16-5-4-6-19(15-16)17-9-11-18(12-10-17)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-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 419.91 g/mol, XLogP of 5.75, 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-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67257137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).