1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C14H17BrClNO2 — CID 106744992

IUPAC1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO2/c1-9-6-10(14(18)19)4-5-17(9)8-11-2-3-12(15)7-13(11)16/h2-3,7,9-10H,4-6,8H2,1H3,(H,18,19)
InChIKeyNHHGXFLQKYLLKK-UHFFFAOYSA-N
MW346.65 g/mol
LogP3.79
Rot. Bonds3

About 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106744992) has the molecular formula C14H17BrClNO2 and a molecular weight of 346.65 g/mol. Its IUPAC name is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106744992
Molecular FormulaC14H17BrClNO2
Molecular Weight346.65 g/mol
Exact Mass345.01
IUPAC Name1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1Cl
InChIInChI=1S/C14H17BrClNO2/c1-9-6-10(14(18)19)4-5-17(9)8-11-2-3-12(15)7-13(11)16/h2-3,7,9-10H,4-6,8H2,1H3,(H,18,19)
InChIKeyNHHGXFLQKYLLKK-UHFFFAOYSA-N
XLogP3.79
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.65
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-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

1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106865365
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
3-chloro-4-[(2-methylpiperidin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594028
4-[(4-amino-2-methylpiperidin-1-yl)methyl]-3-chlorobenzamide
CID 102669340
1-[(2,5-dimethoxyphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745083
1-[(4-carbamoylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745166
2-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclobutane-1-carboxylic acid
CID 120976837
4-[(4-bromo-2-chlorophenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120674132
1-[(5-bromo-2-chlorophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106744270
2-[(4-bromo-2-chlorophenyl)methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-3-carboxylic acid
CID 102895198
(2R,3S)-4-[(4-bromo-2-chlorophenyl)methyl]-2-methylmorpholine-3-carboxamide
CID 128983411

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106744992) is 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1ccc(Br)cc1Cl.
What is the InChIKey of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is NHHGXFLQKYLLKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrClNO2/c1-9-6-10(14(18)19)4-5-17(9)8-11-2-3-12(15)7-13(11)16/h2-3,7,9-10H,4-6,8H2,1H3,(H,18,19).
What are the key properties of 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 346.65 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106744992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).