tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate

C14H22N2O2 — CID 70947833

IUPACtert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate
SMILESCC1(C#N)CC=C(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-9-11-5-7-14(4,10-15)8-6-11/h5H,6-9H2,1-4H3,(H,16,17)
InChIKeyCJRITHBUQBGMBF-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.15
Rot. Bonds2

About tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate

tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate (PubChem CID 70947833) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate
PubChem CID70947833
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Nametert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate
SMILESCC1(C#N)CC=C(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-9-11-5-7-14(4,10-15)8-6-11/h5H,6-9H2,1-4H3,(H,16,17)
InChIKeyCJRITHBUQBGMBF-UHFFFAOYSA-N
XLogP3.15
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(4-carbamoyl-4-methylcyclohexen-1-yl)methyl]carbamate
CID 70318963
tert-butyl N-[[4-methyl-4-(methylcarbamoyl)cyclohexen-1-yl]methyl]carbamate
CID 70852257
tert-butyl N-[[4-(cyanomethyl)phenyl]methyl]carbamate
CID 131850271
tert-butyl N-[[8-(cyanomethyl)-10,10-dimethyl-1,6-dihydropyrido[1,2-a]indol-1-ylium-2-yl]methyl]carbamate
CID 86651203
tert-butyl N-[[4-(2-methyl-1,3-dioxolan-2-yl)phenyl]methyl]carbamate
CID 56636050
tert-butyl N-[2-[4-(2-cyanoacetyl)-1,4-diazepan-1-yl]-2-oxoethyl]carbamate
CID 108543077
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025
tert-butyl N-[(6-chloropyrazin-2-yl)methyl]carbamate
CID 77231610
tert-butyl N-[[4-(2,2-dicyano-1-hydroxyethenyl)phenyl]methyl]carbamate
CID 162755942
tert-butyl N-(4-cyanobutyl)carbamate
CID 45091902
tert-butyl N-[2-(cyclopenten-1-yl)-2-oxoethyl]carbamate
CID 71146356
tert-butyl N-[[2-(acetamidomethyl)phenyl]methyl]carbamate
CID 576438

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate (CID 70947833) is tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate is CC1(C#N)CC=C(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate?
The InChIKey is CJRITHBUQBGMBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-13(2,3)18-12(17)16-9-11-5-7-14(4,10-15)8-6-11/h5H,6-9H2,1-4H3,(H,16,17).
What are the key properties of tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate?
tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate has a molecular weight of 250.34 g/mol, XLogP of 3.15, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-cyano-4-methylcyclohexen-1-yl)methyl]carbamate is sourced from PubChem (CID 70947833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).