tert-butyl N-(2-cyanopropyl)carbamate

C9H16N2O2 — CID 45092391

IUPACtert-butyl N-(2-cyanopropyl)carbamate
SMILESCC(C#N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,6H2,1-4H3,(H,11,12)
InChIKeyWSUKSIUVTGLCTO-UHFFFAOYSA-N
MW184.24 g/mol
LogP1.67
Rot. Bonds2

About tert-butyl N-(2-cyanopropyl)carbamate

tert-butyl N-(2-cyanopropyl)carbamate (PubChem CID 45092391) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is tert-butyl N-(2-cyanopropyl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(2-cyanopropyl)carbamate
PubChem CID45092391
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nametert-butyl N-(2-cyanopropyl)carbamate
SMILESCC(C#N)CNC(=O)OC(C)(C)C
InChIInChI=1S/C9H16N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,6H2,1-4H3,(H,11,12)
InChIKeyWSUKSIUVTGLCTO-UHFFFAOYSA-N
XLogP1.67
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-(2-cyanopropyl)carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(2-cyanopropyl)carbamate?
The IUPAC name of tert-butyl N-(2-cyanopropyl)carbamate (CID 45092391) is tert-butyl N-(2-cyanopropyl)carbamate.
What is the SMILES notation for tert-butyl N-(2-cyanopropyl)carbamate?
The canonical SMILES for tert-butyl N-(2-cyanopropyl)carbamate is CC(C#N)CNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(2-cyanopropyl)carbamate?
The InChIKey is WSUKSIUVTGLCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-7(5-10)6-11-8(12)13-9(2,3)4/h7H,6H2,1-4H3,(H,11,12).
What are the key properties of tert-butyl N-(2-cyanopropyl)carbamate?
tert-butyl N-(2-cyanopropyl)carbamate has a molecular weight of 184.24 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(2-cyanopropyl)carbamate is sourced from PubChem (CID 45092391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).