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

C19H18ClNO4 — CID 53257662

IUPAC(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO4/c1-25-13-6-4-5-12(11-13)18(22)21-16(9-10-17(21)19(23)24)14-7-2-3-8-15(14)20/h2-8,11,16-17H,9-10H2,1H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyOKUUAIQFJPMRIV-IRXDYDNUSA-N
MW359.81 g/mol
LogP3.78
Rot. Bonds4

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

(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 53257662) has the molecular formula C19H18ClNO4 and a molecular weight of 359.81 g/mol. Its IUPAC name is (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID53257662
Molecular FormulaC19H18ClNO4
Molecular Weight359.81 g/mol
Exact Mass359.09
IUPAC Name(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid
SMILESCOc1cccc(C(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccccc2Cl)c1
InChIInChI=1S/C19H18ClNO4/c1-25-13-6-4-5-12(11-13)18(22)21-16(9-10-17(21)19(23)24)14-7-2-3-8-15(14)20/h2-8,11,16-17H,9-10H2,1H3,(H,23,24)/t16-,17-/m0/s1
InChIKeyOKUUAIQFJPMRIV-IRXDYDNUSA-N
XLogP3.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.81
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67256121
(2S,5R)-5-(2-chlorophenyl)-1-(3-phenylmethoxybenzoyl)pyrrolidine-2-carboxylic acid
CID 67255889
(2S)-5-(2-chlorophenyl)-1-[4-(2-cyano-4-methoxyphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 139450306
(2R,4R)-2-(2-chlorophenyl)-3-(3-methoxybenzoyl)-1,3-thiazolidine-4-carboxylic acid
CID 1051119
5-(2-chlorophenyl)-1-[3-[(4-chlorophenyl)methoxy]-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid
CID 67258668
(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-methylphenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67257137
1-[4-(3-carbamoylphenyl)benzoyl]-5-(2-chlorophenyl)pyrrolidine-2-carboxylic acid
CID 77255537
(2S,5R)-5-(2-chlorophenyl)-1-[4-[(3-chlorophenyl)methoxy]benzoyl]pyrrolidine-2-carboxylic acid
CID 53258008
(2S)-5-(2-chlorophenyl)-1-[4-[2-(cyanomethyl)-4,5-dimethoxyphenyl]benzoyl]pyrrolidine-2-carboxylic acid
CID 139450301
(2S,5R)-5-(2-chlorophenyl)-1-[4-(4,6-dimethoxy-3-pyridinyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 67258080
(2S,5R)-5-(2-chlorophenyl)-1-[3-(3,3-diphenylpropoxy)-5-methoxybenzoyl]pyrrolidine-2-carboxylic acid;(2S,5R)-5-(2-chlorophenyl)-1-[4-(3-fluorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 160510299
(2S,5R)-5-(2-chlorophenyl)-1-[4-(2,4-dichlorophenyl)benzoyl]pyrrolidine-2-carboxylic acid
CID 71225806

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid (CID 53257662) is (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid is COc1cccc(C(=O)N2[C@H](C(=O)O)CC[C@H]2c2ccccc2Cl)c1.
What is the InChIKey of (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is OKUUAIQFJPMRIV-IRXDYDNUSA-N. The full InChI is InChI=1S/C19H18ClNO4/c1-25-13-6-4-5-12(11-13)18(22)21-16(9-10-17(21)19(23)24)14-7-2-3-8-15(14)20/h2-8,11,16-17H,9-10H2,1H3,(H,23,24)/t16-,17-/m0/s1.
What are the key properties of (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid?
(2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 359.81 g/mol, XLogP of 3.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-5-(2-chlorophenyl)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 53257662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).