1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid

C16H22ClNO2 — CID 82214306

IUPAC1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(Cl)CN2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C16H22ClNO2/c1-11-3-4-14(9-12(11)2)15(17)10-18-7-5-13(6-8-18)16(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyOCEVRCZDSHINSJ-UHFFFAOYSA-N
MW295.81 g/mol
LogP3.38
Rot. Bonds4

About 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid

1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid (PubChem CID 82214306) has the molecular formula C16H22ClNO2 and a molecular weight of 295.81 g/mol. Its IUPAC name is 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
PubChem CID82214306
Molecular FormulaC16H22ClNO2
Molecular Weight295.81 g/mol
Exact Mass295.13
IUPAC Name1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
SMILESCc1ccc(C(Cl)CN2CCC(C(=O)O)CC2)cc1C
InChIInChI=1S/C16H22ClNO2/c1-11-3-4-14(9-12(11)2)15(17)10-18-7-5-13(6-8-18)16(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,19,20)
InChIKeyOCEVRCZDSHINSJ-UHFFFAOYSA-N
XLogP3.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-[4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperazin-1-yl]ethanol
CID 82214318
4-[2-chloro-2-(3,4-dimethylphenyl)ethyl]morpholine
CID 82214335
1-[2-(3,4-dimethylphenyl)sulfanylethyl]piperidine-4-carboxylic acid;hydrochloride
CID 119907692
4-[1-(3,4-dimethylphenyl)ethylamino]cyclohexane-1-carboxylic acid
CID 65054628
4-[1-(3,4-dimethylphenyl)ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672658
1-[[(3,4-dimethylbenzoyl)amino]methyl]piperidine-4-carboxylic acid
CID 82163375
1-[4-(3,4-dimethylphenyl)-4-oxobutan-2-yl]piperidine-4-carboxylic acid
CID 82065311
1-[2-[4-(trifluoromethyl)phenyl]propyl]piperidine-4-carboxylic acid
CID 122035694
N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-1-[(4-methylphenyl)methyl]piperidine-4-carboxamide
CID 94013963
1-[(4-chloro-2,6-dimethylphenyl)methyl]piperidine-4-carboxylic acid
CID 122035800
1-[2-(2,5-dimethylphenyl)ethyl]piperidine-4-carboxylic acid
CID 82485246
2-chloro-2-(3,4-dimethylphenyl)-1-pyrrolidin-1-ylethanone
CID 55047866

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid (CID 82214306) is 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid is Cc1ccc(C(Cl)CN2CCC(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid?
The InChIKey is OCEVRCZDSHINSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO2/c1-11-3-4-14(9-12(11)2)15(17)10-18-7-5-13(6-8-18)16(19)20/h3-4,9,13,15H,5-8,10H2,1-2H3,(H,19,20).
What are the key properties of 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid?
1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid has a molecular weight of 295.81 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-2-(3,4-dimethylphenyl)ethyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 82214306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).