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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).