methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate

C14H18ClNO2 — CID 117028048

IUPACmethyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNO2/c1-10-3-4-12(9-13(10)15)16-7-5-11(6-8-16)14(17)18-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyKLZXABCMUMUQDI-UHFFFAOYSA-N
MW267.76 g/mol
LogP3.04
Rot. Bonds2

About methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate

methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate (PubChem CID 117028048) has the molecular formula C14H18ClNO2 and a molecular weight of 267.76 g/mol. Its IUPAC name is methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
PubChem CID117028048
Molecular FormulaC14H18ClNO2
Molecular Weight267.76 g/mol
Exact Mass267.10
IUPAC Namemethyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C14H18ClNO2/c1-10-3-4-12(9-13(10)15)16-7-5-11(6-8-16)14(17)18-2/h3-4,9,11H,5-8H2,1-2H3
InChIKeyKLZXABCMUMUQDI-UHFFFAOYSA-N
XLogP3.04
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.76
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate (CID 117028048) is methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate is COC(=O)C1CCN(c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate?
The InChIKey is KLZXABCMUMUQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO2/c1-10-3-4-12(9-13(10)15)16-7-5-11(6-8-16)14(17)18-2/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate?
methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate has a molecular weight of 267.76 g/mol, XLogP of 3.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(3-chloro-4-methylphenyl)piperidine-4-carboxylate is sourced from PubChem (CID 117028048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).