tert-butyl N-(cyanomethyl)-N-methylcarbamate

C8H14N2O2 — CID 10654719

IUPACtert-butyl N-(cyanomethyl)-N-methylcarbamate
SMILESCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h6H2,1-4H3
InChIKeyAXNPHDXTYKKHSJ-UHFFFAOYSA-N
MW170.21 g/mol
LogP1.38
Rot. Bonds1

About tert-butyl N-(cyanomethyl)-N-methylcarbamate

tert-butyl N-(cyanomethyl)-N-methylcarbamate (PubChem CID 10654719) has the molecular formula C8H14N2O2 and a molecular weight of 170.21 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-methylcarbamate
PubChem CID10654719
Molecular FormulaC8H14N2O2
Molecular Weight170.21 g/mol
Exact Mass170.11
IUPAC Nametert-butyl N-(cyanomethyl)-N-methylcarbamate
SMILESCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h6H2,1-4H3
InChIKeyAXNPHDXTYKKHSJ-UHFFFAOYSA-N
XLogP1.38
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.21
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 14799455
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
tert-butyl N-(cyanomethyl)-N-ethylcarbamate
CID 47003388
tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
CID 82655310
tert-Butyl diethylcarbamate
CID 13314074
tert-Butyl ethyl(methyl)carbamate
CID 14271611
tert-butyl N-methyl-N-propylcarbamate
CID 14271612
1-Boc-3-cyanoazetidine
CID 10631283
tert-butyl N-(2-cyanoethyl)-N-(3-fluoropropyl)carbamate
CID 163821996
tert-butyl N-butyl-N-cyanocarbamate
CID 54763819
tert-butyl N-(1-cyano-1-fluoroethyl)-N-ethylcarbamate
CID 143250366
tert-butyl N-(cyanomethyl)-N-(3,3,3-trifluoropropyl)carbamate
CID 165914227

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-methylcarbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-methylcarbamate (CID 10654719) is tert-butyl N-(cyanomethyl)-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-methylcarbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-methylcarbamate is CN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-methylcarbamate?
The InChIKey is AXNPHDXTYKKHSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N2O2/c1-8(2,3)12-7(11)10(4)6-5-9/h6H2,1-4H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-methylcarbamate?
tert-butyl N-(cyanomethyl)-N-methylcarbamate has a molecular weight of 170.21 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(cyanomethyl)-N-methylcarbamate is sourced from PubChem (CID 10654719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).