[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane

C18H31N3O3 — CID 142191385

IUPAC[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane
SMILESCC(OC(=O)N1CCCCC1)C(=O)NCC#N.CC1CCCCC1
InChIInChI=1S/C11H17N3O3.C7H14/c1-9(10(15)13-6-5-12)17-11(16)14-7-3-2-4-8-14;1-7-5-3-2-4-6-7/h9H,2-4,6-8H2,1H3,(H,13,15);7H,2-6H2,1H3
InChIKeyUTWNRELMRWJGKI-UHFFFAOYSA-N
MW337.46 g/mol
LogP3.22
Rot. Bonds3

About [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane

[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane (PubChem CID 142191385) has the molecular formula C18H31N3O3 and a molecular weight of 337.46 g/mol. Its IUPAC name is [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane.

Molecular Properties

Compound Name[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane
PubChem CID142191385
Molecular FormulaC18H31N3O3
Molecular Weight337.46 g/mol
Exact Mass337.24
IUPAC Name[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane
SMILESCC(OC(=O)N1CCCCC1)C(=O)NCC#N.CC1CCCCC1
InChIInChI=1S/C11H17N3O3.C7H14/c1-9(10(15)13-6-5-12)17-11(16)14-7-3-2-4-8-14;1-7-5-3-2-4-6-7/h9H,2-4,6-8H2,1H3,(H,13,15);7H,2-6H2,1H3
InChIKeyUTWNRELMRWJGKI-UHFFFAOYSA-N
XLogP3.22
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methylazocane-1-carboxylate
CID 91583832
(2R)-N-(cyanomethyl)-3-cyclohexyl-2-[(2-ethoxyacetyl)amino]propanamide
CID 87848952
N-(cyanomethyl)-3-methylcyclohexane-1-carboxamide
CID 130747164
bis(N-[2-[acetyl(methyl)amino]ethyl]-N-methylacetamide);N-methylacetamide;1-(4-methylpiperidin-1-yl)ethanone;tris(1-piperidin-1-ylethanone)
CID 157183764
butan-2-yl 4-methylpiperidine-1-carboxylate
CID 58345850
2-[[amino-(3-methylpiperidin-1-yl)methylidene]amino]-N-(cyanomethyl)acetamide;hydroiodide
CID 120973942
ethyl 1-[2-(cyanomethylamino)-2-oxoacetyl]piperidine-3-carboxylate
CID 43316014
3-(cyanomethylamino)-2-(cyclohexylmethyl)-3-oxopropanoic acid
CID 87850180
3-(pyrrolidine-1-carbonyloxy)butan-2-yl pyrrolidine-1-carboxylate
CID 118272075
pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate
CID 175585387
3-methylbutan-2-yl piperidine-1-carboxylate
CID 127537756
[2-ethoxy-2-oxo-1-(piperidine-1-carbonyloxy)ethyl] piperidine-1-carboxylate
CID 121305988

Frequently Asked Questions

What is the IUPAC name of [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane?
The IUPAC name of [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane (CID 142191385) is [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane.
What is the SMILES notation for [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane?
The canonical SMILES for [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane is CC(OC(=O)N1CCCCC1)C(=O)NCC#N.CC1CCCCC1.
What is the InChIKey of [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane?
The InChIKey is UTWNRELMRWJGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O3.C7H14/c1-9(10(15)13-6-5-12)17-11(16)14-7-3-2-4-8-14;1-7-5-3-2-4-6-7/h9H,2-4,6-8H2,1H3,(H,13,15);7H,2-6H2,1H3.
What are the key properties of [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane?
[1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane has a molecular weight of 337.46 g/mol, XLogP of 3.22, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(cyanomethylamino)-1-oxopropan-2-yl] piperidine-1-carboxylate;methylcyclohexane is sourced from PubChem (CID 142191385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).