[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate

C20H28ClNO2 — CID 46213642

IUPAC[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCCC[C@H]1COC(=O)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H28ClNO2/c1-22-14-6-3-7-18(22)15-24-19(23)20(12-4-2-5-13-20)16-8-10-17(21)11-9-16/h8-11,18H,2-7,12-15H2,1H3/t18-/m0/s1
InChIKeyJRJXKOOFTNKRAJ-SFHVURJKSA-N
MW349.90 g/mol
LogP4.57
Rot. Bonds4

About [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate

[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate (PubChem CID 46213642) has the molecular formula C20H28ClNO2 and a molecular weight of 349.90 g/mol. Its IUPAC name is [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Name[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate
PubChem CID46213642
Molecular FormulaC20H28ClNO2
Molecular Weight349.90 g/mol
Exact Mass349.18
IUPAC Name[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate
SMILESCN1CCCC[C@H]1COC(=O)C1(c2ccc(Cl)cc2)CCCCC1
InChIInChI=1S/C20H28ClNO2/c1-22-14-6-3-7-18(22)15-24-19(23)20(12-4-2-5-13-20)16-8-10-17(21)11-9-16/h8-11,18H,2-7,12-15H2,1H3/t18-/m0/s1
InChIKeyJRJXKOOFTNKRAJ-SFHVURJKSA-N
XLogP4.57
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.90
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-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 [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate?
The IUPAC name of [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate (CID 46213642) is [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate.
What is the SMILES notation for [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate?
The canonical SMILES for [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate is CN1CCCC[C@H]1COC(=O)C1(c2ccc(Cl)cc2)CCCCC1.
What is the InChIKey of [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate?
The InChIKey is JRJXKOOFTNKRAJ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H28ClNO2/c1-22-14-6-3-7-18(22)15-24-19(23)20(12-4-2-5-13-20)16-8-10-17(21)11-9-16/h8-11,18H,2-7,12-15H2,1H3/t18-/m0/s1.
What are the key properties of [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate?
[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate has a molecular weight of 349.90 g/mol, XLogP of 4.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 46213642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).