1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid

C15H20ClNO2 — CID 106865365

IUPAC1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C(=O)O)CC2C)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10-3-4-13(14(16)7-10)9-17-6-5-12(15(18)19)8-11(17)2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyVGLJKXYQCJIUSO-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.33
Rot. Bonds3

About 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid

1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid (PubChem CID 106865365) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
PubChem CID106865365
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid
SMILESCc1ccc(CN2CCC(C(=O)O)CC2C)c(Cl)c1
InChIInChI=1S/C15H20ClNO2/c1-10-3-4-13(14(16)7-10)9-17-6-5-12(15(18)19)8-11(17)2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,18,19)
InChIKeyVGLJKXYQCJIUSO-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.78
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(4-bromo-2-chlorophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106744992
2-methyl-1-[(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 106745213
1-[(2-chloro-4-methylphenyl)methyl]azepane-2-carboxylic acid
CID 106865263
1-[(4-bromophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745111
1-(2-chloro-4-methylphenyl)sulfonyl-2-methylpiperidine-4-carboxylic acid
CID 106742383
1-[(2-chloro-4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxylic acid
CID 106864502
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-[(2-chloro-4-methylphenyl)methyl]-4-methylcyclohexane-1-carboxylic acid
CID 106870915
1-[(4-acetamidophenyl)methyl]-2-methylpiperidine-4-carboxylic acid
CID 106745496

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid (CID 106865365) is 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid is Cc1ccc(CN2CCC(C(=O)O)CC2C)c(Cl)c1.
What is the InChIKey of 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
The InChIKey is VGLJKXYQCJIUSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-3-4-13(14(16)7-10)9-17-6-5-12(15(18)19)8-11(17)2/h3-4,7,11-12H,5-6,8-9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid?
1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-4-methylphenyl)methyl]-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106865365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).