4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

C19H18ClNO3 — CID 56904021

IUPAC4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C19H18ClNO3/c20-17-4-2-1-3-16(17)18(22)21-10-9-14(12-21)11-13-5-7-15(8-6-13)19(23)24/h1-8,14H,9-12H2,(H,23,24)
InChIKeyWNCSQVCHYAIYJX-UHFFFAOYSA-N
MW343.81 g/mol
LogP3.74
Rot. Bonds4

About 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid

4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (PubChem CID 56904021) has the molecular formula C19H18ClNO3 and a molecular weight of 343.81 g/mol. Its IUPAC name is 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
PubChem CID56904021
Molecular FormulaC19H18ClNO3
Molecular Weight343.81 g/mol
Exact Mass343.10
IUPAC Name4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid
SMILESO=C(O)c1ccc(CC2CCN(C(=O)c3ccccc3Cl)C2)cc1
InChIInChI=1S/C19H18ClNO3/c20-17-4-2-1-3-16(17)18(22)21-10-9-14(12-21)11-13-5-7-15(8-6-13)19(23)24/h1-8,14H,9-12H2,(H,23,24)
InChIKeyWNCSQVCHYAIYJX-UHFFFAOYSA-N
XLogP3.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.81
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-((R)-2-oxo-5-(4-phenylpenta-1,3-dienyl)pyrrolidin-1-yl)ethyl)benzoic acid
CID 10452108
4-[2-[(2R)-2-[(E,3S)-4-(3-chlorophenyl)-3-hydroxybut-1-enyl]-5-oxopyrrolidin-1-yl]ethyl]benzoic acid
CID 44455046
4-(3-(2-(4-(3-Chlorophenyl)-3-hydroxybutyl)-5-oxopyrrolidin-1-yl)propyl)benzoic acid
CID 11339406
4'-Chloro-3'-[[(tricyclo[3.3.1.13,7]dec-1-ylmethyl)amino]carbonyl]-[1,1'-biphenyl]-4-carboxylic acid
CID 11690372
4-Chloro-3'-(2-cyclopentyl-1-oxoisoindolin-5-yl)biphenyl-3-carboxylic acid
CID 66799514
2-{[4-(2-Chlorobenzoyl)piperazin-1-yl]carbonyl}benzoic acid
CID 2050560
4-[[(4-Tert-butylbenzoyl)amino]methyl]-3-chlorobenzoic acid
CID 137641372
4-[[(4-Tert-butylbenzoyl)amino]methyl]-2-chlorobenzoic acid
CID 137644141
2'-(2-Chloro-benzylcarbamoyl)-biphenyl-2-carboxylic acid
CID 1431344
4-{[(2,6-Dichlorobenzyl)amino]methyl}benzoic acid hydrochloride
CID 2967793
4-[4-[Di(propan-2-yl)carbamoyl]phenyl]benzoic acid
CID 15347492
4-[2-[(3-Chlorobenzoyl)amino]ethyl]benzoic acid
CID 43233744

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid (CID 56904021) is 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is O=C(O)c1ccc(CC2CCN(C(=O)c3ccccc3Cl)C2)cc1.
What is the InChIKey of 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
The InChIKey is WNCSQVCHYAIYJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClNO3/c20-17-4-2-1-3-16(17)18(22)21-10-9-14(12-21)11-13-5-7-15(8-6-13)19(23)24/h1-8,14H,9-12H2,(H,23,24).
What are the key properties of 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid?
4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid has a molecular weight of 343.81 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2-chlorobenzoyl)pyrrolidin-3-yl]methyl]benzoic acid is sourced from PubChem (CID 56904021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).