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

C26H24ClNO4 — CID 53258006

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24ClNO4/c1-17-6-12-20(13-7-17)32-16-18-8-10-19(11-9-18)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyDGFGZMOZZVAKSP-RPWUZVMVSA-N
MW449.93 g/mol
LogP5.66
Rot. Bonds6

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 53258006) has the molecular formula C26H24ClNO4 and a molecular weight of 449.93 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID53258006
Molecular FormulaC26H24ClNO4
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1
InChIInChI=1S/C26H24ClNO4/c1-17-6-12-20(13-7-17)32-16-18-8-10-19(11-9-18)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1
InChIKeyDGFGZMOZZVAKSP-RPWUZVMVSA-N
XLogP5.66
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid (CID 53258006) is (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N3[C@@H](c4ccccc4Cl)CC[C@H]3C(=O)O)cc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is DGFGZMOZZVAKSP-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H24ClNO4/c1-17-6-12-20(13-7-17)32-16-18-8-10-19(11-9-18)25(29)28-23(14-15-24(28)26(30)31)21-4-2-3-5-22(21)27/h2-13,23-24H,14-16H2,1H3,(H,30,31)/t23-,24+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 449.93 g/mol, XLogP of 5.66, 6 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-[(4-methylphenoxy)methyl]benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53258006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).