1-benzyl-3-ethylpiperidine-3-carboxylic acid

C15H21NO2 — CID 63137533

IUPAC1-benzyl-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-2-15(14(17)18)9-6-10-16(12-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18)
InChIKeyRYPAYHSHXCUXSE-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.76
Rot. Bonds4

About 1-benzyl-3-ethylpiperidine-3-carboxylic acid

1-benzyl-3-ethylpiperidine-3-carboxylic acid (PubChem CID 63137533) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-benzyl-3-ethylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-benzyl-3-ethylpiperidine-3-carboxylic acid
PubChem CID63137533
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-benzyl-3-ethylpiperidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCN(Cc2ccccc2)C1
InChIInChI=1S/C15H21NO2/c1-2-15(14(17)18)9-6-10-16(12-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18)
InChIKeyRYPAYHSHXCUXSE-UHFFFAOYSA-N
XLogP2.76
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-benzyl-3-ethylpiperidine-3-carboxylic 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 1-benzyl-3-ethylpiperidine-3-carboxylic acid?
The IUPAC name of 1-benzyl-3-ethylpiperidine-3-carboxylic acid (CID 63137533) is 1-benzyl-3-ethylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-benzyl-3-ethylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-benzyl-3-ethylpiperidine-3-carboxylic acid is CCC1(C(=O)O)CCCN(Cc2ccccc2)C1.
What is the InChIKey of 1-benzyl-3-ethylpiperidine-3-carboxylic acid?
The InChIKey is RYPAYHSHXCUXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-2-15(14(17)18)9-6-10-16(12-15)11-13-7-4-3-5-8-13/h3-5,7-8H,2,6,9-12H2,1H3,(H,17,18).
What are the key properties of 1-benzyl-3-ethylpiperidine-3-carboxylic acid?
1-benzyl-3-ethylpiperidine-3-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-ethylpiperidine-3-carboxylic acid is sourced from PubChem (CID 63137533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).