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

C14H17ClFNO2 — CID 114489088

IUPAC1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C14H17ClFNO2/c1-14(13(18)19)6-3-7-17(9-14)8-10-4-2-5-11(15)12(10)16/h2,4-5H,3,6-9H2,1H3,(H,18,19)
InChIKeyBTKKLRYRTAWXLI-UHFFFAOYSA-N
MW285.75 g/mol
LogP3.17
Rot. Bonds3

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

1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (PubChem CID 114489088) has the molecular formula C14H17ClFNO2 and a molecular weight of 285.75 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
PubChem CID114489088
Molecular FormulaC14H17ClFNO2
Molecular Weight285.75 g/mol
Exact Mass285.09
IUPAC Name1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCCN(Cc2cccc(Cl)c2F)C1
InChIInChI=1S/C14H17ClFNO2/c1-14(13(18)19)6-3-7-17(9-14)8-10-4-2-5-11(15)12(10)16/h2,4-5H,3,6-9H2,1H3,(H,18,19)
InChIKeyBTKKLRYRTAWXLI-UHFFFAOYSA-N
XLogP3.17
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.75
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-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

Related Compounds

1-[(2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137295
1-[(2-chloro-6-fluorophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 55165198
1-[(5-bromo-2-chlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 114077323
1-[(2-cyanophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63136876
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107350125
1-[(3,4-dichlorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid
CID 63137019
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-[(2-chloro-6-hydroxyphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 113277181
1-[(2,3-difluorophenyl)methyl]-4-methylpiperidine-4-carboxylic acid
CID 63124386
2-[1-[(3-chloro-2-fluorophenyl)methyl]piperidin-3-yl]-2-methylpropanoic acid
CID 114489126
(1S,3R)-7-[(3-chloro-2-fluorophenyl)methyl]-7-azaspiro[3.5]nonane-1,3-diol
CID 70788381
1-[2-(2-chloroanilino)-2-oxoethyl]-3-methylpiperidine-3-carboxylic acid
CID 63136943

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid (CID 114489088) is 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is CC1(C(=O)O)CCCN(Cc2cccc(Cl)c2F)C1.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
The InChIKey is BTKKLRYRTAWXLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClFNO2/c1-14(13(18)19)6-3-7-17(9-14)8-10-4-2-5-11(15)12(10)16/h2,4-5H,3,6-9H2,1H3,(H,18,19).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid has a molecular weight of 285.75 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)methyl]-3-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 114489088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).