(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid

C25H22ClNO4 — CID 67255889

IUPAC(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H22ClNO4/c26-21-12-5-4-11-20(21)22-13-14-23(25(29)30)27(22)24(28)18-9-6-10-19(15-18)31-16-17-7-2-1-3-8-17/h1-12,15,22-23H,13-14,16H2,(H,29,30)/t22-,23+/m1/s1
InChIKeyWKPRRLABIGWWRJ-PKTZIBPZSA-N
MW435.91 g/mol
LogP5.35
Rot. Bonds6

About (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid

(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 67255889) has the molecular formula C25H22ClNO4 and a molecular weight of 435.91 g/mol. Its IUPAC name is (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID67255889
Molecular FormulaC25H22ClNO4
Molecular Weight435.91 g/mol
Exact Mass435.12
IUPAC Name(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1cccc(OCc2ccccc2)c1
InChIInChI=1S/C25H22ClNO4/c26-21-12-5-4-11-20(21)22-13-14-23(25(29)30)27(22)24(28)18-9-6-10-19(15-18)31-16-17-7-2-1-3-8-17/h1-12,15,22-23H,13-14,16H2,(H,29,30)/t22-,23+/m1/s1
InChIKeyWKPRRLABIGWWRJ-PKTZIBPZSA-N
XLogP5.35
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.91
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 53257662
(2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 53258008
5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid
CID 67258668
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2-phenylmethoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225524
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67256121
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
5-(2-chlorophenyl)-1-(2-phenoxy-6-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 141378993
(2S,5R)-5-(2-chlorophenyl)-1-[4-(5-fluoro-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 162396163
(2S,5R)-5-(2-chlorophenyl)-1-(4-morpholin-4-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 67258496
(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 139450306
(2S,5R)-5-(2-chlorophenyl)-1-(2-chloro-4-phenylbenzoyl)pyrrolidine-2-carboxylic acid
CID 123852031
(2S,5R)-5-(2-chlorophenyl)-1-(4-pyrimidin-5-ylbenzoyl)pyrrolidine-2-carboxylic acid
CID 53258221

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 67255889) is (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC[C@H](c2ccccc2Cl)N1C(=O)c1cccc(OCc2ccccc2)c1.
What is the InChIKey of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is WKPRRLABIGWWRJ-PKTZIBPZSA-N. The full InChI is InChI=1S/C25H22ClNO4/c26-21-12-5-4-11-20(21)22-13-14-23(25(29)30)27(22)24(28)18-9-6-10-19(15-18)31-16-17-7-2-1-3-8-17/h1-12,15,22-23H,13-14,16H2,(H,29,30)/t22-,23+/m1/s1.
What are the key properties of (2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 435.91 g/mol, XLogP of 5.35, 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-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 67255889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).