2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid

C13H16BrNO2 — CID 115103734

IUPAC2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Br)c2)CCCCN1
InChIInChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-13(12(16)17)6-1-2-7-15-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17)
InChIKeyATHPBWDTRRENNT-UHFFFAOYSA-N
MW298.18 g/mol
LogP2.59
Rot. Bonds3

About 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid

2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 115103734) has the molecular formula C13H16BrNO2 and a molecular weight of 298.18 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
PubChem CID115103734
Molecular FormulaC13H16BrNO2
Molecular Weight298.18 g/mol
Exact Mass297.04
IUPAC Name2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid
SMILESO=C(O)C1(Cc2cccc(Br)c2)CCCCN1
InChIInChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-13(12(16)17)6-1-2-7-15-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17)
InChIKeyATHPBWDTRRENNT-UHFFFAOYSA-N
XLogP2.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2-[(3-bromophenyl)methyl]piperidine-2-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 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid (CID 115103734) is 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid is O=C(O)C1(Cc2cccc(Br)c2)CCCCN1.
What is the InChIKey of 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is ATHPBWDTRRENNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO2/c14-11-5-3-4-10(8-11)9-13(12(16)17)6-1-2-7-15-13/h3-5,8,15H,1-2,6-7,9H2,(H,16,17).
What are the key properties of 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid?
2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 298.18 g/mol, XLogP of 2.59, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 115103734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).