1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid

C14H18BrNO2 — CID 104598930

IUPAC1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(13(17)18)7-2-3-8-16(14)10-11-5-4-6-12(15)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,17,18)
InChIKeyQORVUTBTMPNVBA-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.28
Rot. Bonds3

About 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid

1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (PubChem CID 104598930) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
PubChem CID104598930
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
SMILESCC1(C(=O)O)CCCCN1Cc1cccc(Br)c1
InChIInChI=1S/C14H18BrNO2/c1-14(13(17)18)7-2-3-8-16(14)10-11-5-4-6-12(15)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,17,18)
InChIKeyQORVUTBTMPNVBA-UHFFFAOYSA-N
XLogP3.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-bromophenyl)methyl]-2-methylpiperidine-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

Related Compounds

2-methyl-1-[(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 113431089
1-(1,3-benzodioxol-5-ylmethyl)-2-methylpiperidine-2-carboxylic acid
CID 104598777
1-[(3-bromofuran-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 106889590
1-benzyl-2-methylpiperidine-2-carboxylate
CID 71434868
1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 104599035
1-[(3-chloro-5-fluorophenyl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 114454983
2-methyl-1-[(4-propoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 104599147
1-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylpiperidine-2-carboxylic acid
CID 102845210
3-[(2,2-dimethylpyrrolidin-1-yl)methyl]benzoic acid
CID 63219968
1-[(3-bromophenyl)methyl]-4,4-dimethylpiperidine
CID 63457847
1-[1-(3-bromophenyl)propyl]-2-methylpyrrolidine-2-carboxylic acid
CID 114079270
1-[(3-bromo-4-pyridinyl)methyl]-2-methylpyrrolidine-2-carboxylic acid
CID 136555618

Frequently Asked Questions

What is the IUPAC name of 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The IUPAC name of 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid (CID 104598930) is 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is CC1(C(=O)O)CCCCN1Cc1cccc(Br)c1.
What is the InChIKey of 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
The InChIKey is QORVUTBTMPNVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-14(13(17)18)7-2-3-8-16(14)10-11-5-4-6-12(15)9-11/h4-6,9H,2-3,7-8,10H2,1H3,(H,17,18).
What are the key properties of 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid?
1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid has a molecular weight of 312.21 g/mol, XLogP of 3.28, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-bromophenyl)methyl]-2-methylpiperidine-2-carboxylic acid is sourced from PubChem (CID 104598930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).