tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate

C13H22N2O2 — CID 130468756

IUPACtert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-12(2,3)8-10(9-14)15(7)11(16)17-13(4,5)6/h8H,1-7H3/b10-8+
InChIKeyOXYFCSMZBLLKFM-CSKARUKUSA-N
MW238.33 g/mol
LogP3.31
Rot. Bonds1

About tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate

tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate (PubChem CID 130468756) has the molecular formula C13H22N2O2 and a molecular weight of 238.33 g/mol. Its IUPAC name is tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate
PubChem CID130468756
Molecular FormulaC13H22N2O2
Molecular Weight238.33 g/mol
Exact Mass238.17
IUPAC Nametert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate
SMILESCN(C(=O)OC(C)(C)C)/C(C#N)=C/C(C)(C)C
InChIInChI=1S/C13H22N2O2/c1-12(2,3)8-10(9-14)15(7)11(16)17-13(4,5)6/h8H,1-7H3/b10-8+
InChIKeyOXYFCSMZBLLKFM-CSKARUKUSA-N
XLogP3.31
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate (CID 130468756) is tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate is CN(C(=O)OC(C)(C)C)/C(C#N)=C/C(C)(C)C.
What is the InChIKey of tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate?
The InChIKey is OXYFCSMZBLLKFM-CSKARUKUSA-N. The full InChI is InChI=1S/C13H22N2O2/c1-12(2,3)8-10(9-14)15(7)11(16)17-13(4,5)6/h8H,1-7H3/b10-8+.
What are the key properties of tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate?
tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate has a molecular weight of 238.33 g/mol, XLogP of 3.31, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(E)-1-cyano-3,3-dimethylbut-1-enyl]-N-methylcarbamate is sourced from PubChem (CID 130468756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).