1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid

C15H20ClNO2 — CID 122035800

IUPAC1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20ClNO2/c1-10-7-13(16)8-11(2)14(10)9-17-5-3-12(4-6-17)15(18)19/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyWWTMCNIPOOHWQV-UHFFFAOYSA-N
MW281.78 g/mol
LogP3.25
Rot. Bonds3

About 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid

1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 122035800) has the molecular formula C15H20ClNO2 and a molecular weight of 281.78 g/mol. Its IUPAC name is 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID122035800
Molecular FormulaC15H20ClNO2
Molecular Weight281.78 g/mol
Exact Mass281.12
IUPAC Name1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
SMILESCc1cc(Cl)cc(C)c1CN1CCC(C(=O)O)CC1
InChIInChI=1S/C15H20ClNO2/c1-10-7-13(16)8-11(2)14(10)9-17-5-3-12(4-6-17)15(18)19/h7-8,12H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyWWTMCNIPOOHWQV-UHFFFAOYSA-N
XLogP3.25
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 ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-ethoxy-3-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4015616
2-[[1-[(4-chloro-2,6-dimethylphenyl)methyl]azepan-4-yl]-methylamino]acetic acid
CID 122043546
1-[(2,3,6-trichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 82183313
1-[2-(2,3,5,6-tetramethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82255447
1-[(4-chloro-2,6-dimethylphenyl)methyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122046376
1-[2-(4-chloro-2-methylanilino)-2-oxoethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119908238
1-[(3-fluoro-5-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 4022885
1-[[4-[1-(2-cyclopropylphenyl)azetidin-3-yl]-2,6-dimethylphenyl]methyl]piperidine-4-carboxylic acid;formic acid
CID 175535034
1-[[2-(difluoromethoxy)-4,5-dimethylphenyl]methyl]piperidine-4-carboxylic acid
CID 122035621
1-[[2,4-dimethyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 91838509
1-[(2,5-dichloro-4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 122035789
1-[(7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]piperidine-4-carboxylic acid
CID 132585294

Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid (CID 122035800) is 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid is Cc1cc(Cl)cc(C)c1CN1CCC(C(=O)O)CC1.
What is the InChIKey of 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is WWTMCNIPOOHWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2/c1-10-7-13(16)8-11(2)14(10)9-17-5-3-12(4-6-17)15(18)19/h7-8,12H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid?
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 281.78 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 122035800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).