methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate

C16H24N4O3 — CID 42355771

IUPACmethyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C16H24N4O3/c1-23-16(22)14-9-5-6-10-19(14)15(21)13-11-20(18-17-13)12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3/t14-/m0/s1
InChIKeyXZNMEQMZRADGES-AWEZNQCLSA-N
MW320.39 g/mol
LogP1.95
Rot. Bonds3

About methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate

methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate (PubChem CID 42355771) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate
PubChem CID42355771
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC Namemethyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CCCCN1C(=O)c1cn(C2CCCCC2)nn1
InChIInChI=1S/C16H24N4O3/c1-23-16(22)14-9-5-6-10-19(14)15(21)13-11-20(18-17-13)12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3/t14-/m0/s1
InChIKeyXZNMEQMZRADGES-AWEZNQCLSA-N
XLogP1.95
TPSA77.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-cyclohexyltriazole-4-carboxylate
CID 103689291
methyl (2R)-1-(pyrazine-2-carbonyl)piperidine-2-carboxylate
CID 79833939
(1-cyclohexyltriazol-4-yl)-[(2S)-2-(2-phenylethyl)piperidin-1-yl]methanone
CID 42384261
[1-(1-cycloheptylpiperidin-4-yl)triazol-4-yl]-piperidin-1-ylmethanone
CID 26318869
methyl 1-(5-bromopyridine-2-carbonyl)piperidine-2-carboxylate
CID 55152128
ethyl 4-(1-cyclohexyltriazole-4-carbonyl)piperazine-1-carboxylate
CID 42342593
(1-cycloheptyltriazol-4-yl)-[(2R)-2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 42462335
methyl 1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535683
methyl (2R)-1-(2,6-dichlorobenzoyl)piperidine-2-carboxylate
CID 115535937
methyl (2R)-1-(pyrimidine-5-carbonyl)piperidine-2-carboxylate
CID 104626640
methyl 1-(6-chloropyridazine-3-carbonyl)pyrrolidine-2-carboxylate
CID 60859196
methyl (2R)-1-(2-methylpyrazole-3-carbonyl)piperidine-2-carboxylate
CID 79834097

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate?
The IUPAC name of methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate (CID 42355771) is methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate is COC(=O)[C@@H]1CCCCN1C(=O)c1cn(C2CCCCC2)nn1.
What is the InChIKey of methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate?
The InChIKey is XZNMEQMZRADGES-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-23-16(22)14-9-5-6-10-19(14)15(21)13-11-20(18-17-13)12-7-3-2-4-8-12/h11-12,14H,2-10H2,1H3/t14-/m0/s1.
What are the key properties of methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate?
methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 1.95, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-(1-cyclohexyltriazole-4-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 42355771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).