3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid

C17H22N2O3 — CID 90666882

IUPAC3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C17H22N2O3/c20-16(13-4-3-5-14(12-13)17(21)22)19-10-6-15(7-11-19)18-8-1-2-9-18/h3-5,12,15H,1-2,6-11H2,(H,21,22)
InChIKeyHUWOQMHHYBZBHT-UHFFFAOYSA-N
MW302.37 g/mol
LogP2.09
Rot. Bonds3

About 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid

3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid (PubChem CID 90666882) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid.

Molecular Properties

Compound Name3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid
PubChem CID90666882
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Name3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid
SMILESO=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1
InChIInChI=1S/C17H22N2O3/c20-16(13-4-3-5-14(12-13)17(21)22)19-10-6-15(7-11-19)18-8-1-2-9-18/h3-5,12,15H,1-2,6-11H2,(H,21,22)
InChIKeyHUWOQMHHYBZBHT-UHFFFAOYSA-N
XLogP2.09
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)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 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid?
The IUPAC name of 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid (CID 90666882) is 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid.
What is the SMILES notation for 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid?
The canonical SMILES for 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid is O=C(O)c1cccc(C(=O)N2CCC(N3CCCC3)CC2)c1.
What is the InChIKey of 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid?
The InChIKey is HUWOQMHHYBZBHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c20-16(13-4-3-5-14(12-13)17(21)22)19-10-6-15(7-11-19)18-8-1-2-9-18/h3-5,12,15H,1-2,6-11H2,(H,21,22).
What are the key properties of 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid?
3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid has a molecular weight of 302.37 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pyrrolidin-1-ylpiperidine-1-carbonyl)benzoic acid is sourced from PubChem (CID 90666882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).