4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid

C17H14ClNO3 — CID 66725141

IUPAC4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
SMILESO=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1
InChIInChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQSVTYMYDCSOGSD-ZDUSSCGKSA-N
MW315.76 g/mol
LogP3.31
Rot. Bonds3

About 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid

4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid (PubChem CID 66725141) has the molecular formula C17H14ClNO3 and a molecular weight of 315.76 g/mol. Its IUPAC name is 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
PubChem CID66725141
Molecular FormulaC17H14ClNO3
Molecular Weight315.76 g/mol
Exact Mass315.07
IUPAC Name4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid
SMILESO=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1
InChIInChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1
InChIKeyQSVTYMYDCSOGSD-ZDUSSCGKSA-N
XLogP3.31
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-(4-chlorophenyl)ethylcarbamoyl]benzoic Acid
CID 3616161
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
3-[4-(2-Acetamidoethyl)phenyl]benzoic acid
CID 131955102
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
(2S,3R)-3-(3-carboxy-4-chlorophenyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 137647979
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
(2R,4aR,5S,8aR)-5-[(Z)-2-(4-carboxyphenyl)-2-chloroethenyl]-2-[2-[(4-chlorophenyl)methylamino]-2-oxoethyl]-7-methyl-2,5,8,8a-tetrahydro-1H-naphthalene-4a-carboxylic acid
CID 145951938
4-[2-[(3-Chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233744
3-[5-(2-Amino-2-carboxyethyl)-2-chlorophenyl]benzoic acid
CID 134134661
3-(5-Oxopyrrolidin-3-yl)benzoic acid
CID 82609573
4-{[1-(2-Chlorobenzoyl)pyrrolidin-3-YL]methyl}benzoic acid
CID 56904021

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The IUPAC name of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid (CID 66725141) is 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid.
What is the SMILES notation for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The canonical SMILES for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid is O=C1C[C@H](c2ccc(Cl)c(-c3ccc(C(=O)O)cc3)c2)CN1.
What is the InChIKey of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
The InChIKey is QSVTYMYDCSOGSD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H14ClNO3/c18-15-6-5-12(13-8-16(20)19-9-13)7-14(15)10-1-3-11(4-2-10)17(21)22/h1-7,13H,8-9H2,(H,19,20)(H,21,22)/t13-/m0/s1.
What are the key properties of 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid?
4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid has a molecular weight of 315.76 g/mol, XLogP of 3.31, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloro-5-[(3R)-5-oxopyrrolidin-3-yl]phenyl]benzoic acid is sourced from PubChem (CID 66725141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).