tert-butyl N-(cyanomethyl)-N-ethylcarbamate

C9H16N2O2 — CID 47003388

IUPACtert-butyl N-(cyanomethyl)-N-ethylcarbamate
SMILESCCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5,7H2,1-4H3
InChIKeyWDQGZBBATDSQEV-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.77
Rot. Bonds2

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

tert-butyl N-(cyanomethyl)-N-ethylcarbamate (PubChem CID 47003388) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-(cyanomethyl)-N-ethylcarbamate.

Molecular Properties

Compound Nametert-butyl N-(cyanomethyl)-N-ethylcarbamate
PubChem CID47003388
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-(cyanomethyl)-N-ethylcarbamate
SMILESCCN(CC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5,7H2,1-4H3
InChIKeyWDQGZBBATDSQEV-UHFFFAOYSA-N
XLogP1.77
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.77
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-(cyanomethyl)-N-methylcarbamate
CID 10654719
tert-butyl N-[2-(dimethylamino)ethyl]-N-methylcarbamate
CID 14799455
tert-butyl N-(2-cyanoethyl)-N-methylcarbamate
CID 20155843
Tert-butyl 4-(cyanomethyl)piperazine-1-carboxylate
CID 21936030
tert-butyl N-(2-isocyanoethyl)-N-methylcarbamate
CID 82655310
tert-butyl N-methyl-N-(2-methylpropyl)carbamate
CID 11095337
tert-Butyl diethylcarbamate
CID 13314074
tert-Butyl ethyl(methyl)carbamate
CID 14271611
tert-butyl N-methyl-N-propylcarbamate
CID 14271612
tert-butyl N-butyl-N-methylcarbamate
CID 18005800
tert-butyl N,N-bis[3-(dimethylamino)propyl]carbamate
CID 63788311
tert-butyl N-(2-fluoroethyl)-N-methylcarbamate
CID 57905276

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(cyanomethyl)-N-ethylcarbamate?
The IUPAC name of tert-butyl N-(cyanomethyl)-N-ethylcarbamate (CID 47003388) is tert-butyl N-(cyanomethyl)-N-ethylcarbamate.
What is the SMILES notation for tert-butyl N-(cyanomethyl)-N-ethylcarbamate?
The canonical SMILES for tert-butyl N-(cyanomethyl)-N-ethylcarbamate is CCN(CC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(cyanomethyl)-N-ethylcarbamate?
The InChIKey is WDQGZBBATDSQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-5-11(7-6-10)8(12)13-9(2,3)4/h5,7H2,1-4H3.
What are the key properties of tert-butyl N-(cyanomethyl)-N-ethylcarbamate?
tert-butyl N-(cyanomethyl)-N-ethylcarbamate has a molecular weight of 184.24 g/mol, XLogP of 1.77, 2 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-ethylcarbamate is sourced from PubChem (CID 47003388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).