tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate

C14H24N2O2 — CID 138057758

IUPACtert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate
SMILESCC1CCCC(C#N)(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-11-7-6-8-14(9-11,10-15)16(5)12(17)18-13(2,3)4/h11H,6-9H2,1-5H3
InChIKeyKYZQDBLWWZOVIA-UHFFFAOYSA-N
MW252.36 g/mol
LogP3.33
Rot. Bonds1

About tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate

tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate (PubChem CID 138057758) has the molecular formula C14H24N2O2 and a molecular weight of 252.36 g/mol. Its IUPAC name is tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate
PubChem CID138057758
Molecular FormulaC14H24N2O2
Molecular Weight252.36 g/mol
Exact Mass252.18
IUPAC Nametert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate
SMILESCC1CCCC(C#N)(N(C)C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H24N2O2/c1-11-7-6-8-14(9-11,10-15)16(5)12(17)18-13(2,3)4/h11H,6-9H2,1-5H3
InChIKeyKYZQDBLWWZOVIA-UHFFFAOYSA-N
XLogP3.33
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.36
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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tert-butyl 3-(1-cyano-3-methylcyclohexyl)-3-hydroxyazetidine-1-carboxylate
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tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
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tert-butyl 2-[[1-(dimethylamino)-3-methylcyclohexyl]methylamino]acetate
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tert-butyl N-[(1S,2S)-1-(bromomethyl)-2-methylcyclopropyl]-N-methylcarbamate
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tert-butyl N-(3-azabicyclo[3.3.1]nonan-1-yl)-N-methylcarbamate
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tert-butyl N-(3,3-difluorocyclohexyl)-N-methylcarbamate
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methyl 2-(1-cyano-3-methylcyclohexyl)-2-hydroxyacetate
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tert-butyl N-[1-[2-[(1-cyanocyclohexyl)-methylamino]-2-oxoethyl]piperidin-4-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate (CID 138057758) is tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate is CC1CCCC(C#N)(N(C)C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate?
The InChIKey is KYZQDBLWWZOVIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O2/c1-11-7-6-8-14(9-11,10-15)16(5)12(17)18-13(2,3)4/h11H,6-9H2,1-5H3.
What are the key properties of tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate?
tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate has a molecular weight of 252.36 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-cyano-3-methylcyclohexyl)-N-methylcarbamate is sourced from PubChem (CID 138057758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).