[(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

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Related Compounds

[(2S)-1-methylpiperidin-2-yl]methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 46213521
[(2R)-1-methylpiperidin-2-yl]methyl 1-phenylcyclohexane-1-carboxylate
CID 46213709
[(2S)-1-methylpyrrolidin-2-yl]methyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213516
2-pyrrolidin-1-ylethyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 138454525
2-(1-methylpyrrolidin-2-yl)ethyl 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 46213458
[1-(4-chlorophenyl)cyclopropyl]-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636296
[2-[(2R)-2-carbamoylpiperidin-1-yl]-2-oxoethyl] 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 8642134
ethyl 1-(4-chlorophenyl)cyclopropane-1-carboxylate
CID 14774392
(4-cyanophenyl)methyl 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 3344195
[2-(ethylamino)-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 2566919
1-[1-(4-chlorophenyl)cyclopentanecarbonyl]pyrrolidine-3-carboxylic acid
CID 119355153
[2-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-2-oxoethyl] 1-(4-chlorophenyl)cyclopentane-1-carboxylate
CID 7041004

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).