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

C31H26ClNO4 — CID 71225524

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H26ClNO4/c32-26-12-6-4-11-25(26)27-18-19-28(31(35)36)33(27)30(34)23-16-14-22(15-17-23)24-10-5-7-13-29(24)37-20-21-8-2-1-3-9-21/h1-17,27-28H,18-20H2,(H,35,36)/t27-,28+/m1/s1
InChIKeyFODUKMPHVNWHAT-IZLXSDGUSA-N
MW512.01 g/mol
LogP7.02
Rot. Bonds7

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

(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (PubChem CID 71225524) has the molecular formula C31H26ClNO4 and a molecular weight of 512.01 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
PubChem CID71225524
Molecular FormulaC31H26ClNO4
Molecular Weight512.01 g/mol
Exact Mass511.16
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1
InChIInChI=1S/C31H26ClNO4/c32-26-12-6-4-11-25(26)27-18-19-28(31(35)36)33(27)30(34)23-16-14-22(15-17-23)24-10-5-7-13-29(24)37-20-21-8-2-1-3-9-21/h1-17,27-28H,18-20H2,(H,35,36)/t27-,28+/m1/s1
InChIKeyFODUKMPHVNWHAT-IZLXSDGUSA-N
XLogP7.02
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.01
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid (CID 71225524) is (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1ccc(-c2ccccc2OCc2ccccc2)cc1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is FODUKMPHVNWHAT-IZLXSDGUSA-N. The full InChI is InChI=1S/C31H26ClNO4/c32-26-12-6-4-11-25(26)27-18-19-28(31(35)36)33(27)30(34)23-16-14-22(15-17-23)24-10-5-7-13-29(24)37-20-21-8-2-1-3-9-21/h1-17,27-28H,18-20H2,(H,35,36)/t27-,28+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 512.01 g/mol, XLogP of 7.02, 7 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-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 71225524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).