tert-butyl N-[cyano(phenyl)methyl]carbamate

C13H16N2O2 — CID 4231037

IUPACtert-butyl N-[cyano(phenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyUWMFDFGRVUUNOU-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.78
Rot. Bonds2

About tert-butyl N-[cyano(phenyl)methyl]carbamate

tert-butyl N-[cyano(phenyl)methyl]carbamate (PubChem CID 4231037) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl N-[cyano(phenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[cyano(phenyl)methyl]carbamate
PubChem CID4231037
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl N-[cyano(phenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NC(C#N)c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,15,16)
InChIKeyUWMFDFGRVUUNOU-UHFFFAOYSA-N
XLogP2.78
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[cyano(phenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[cyano(phenyl)methyl]carbamate (CID 4231037) is tert-butyl N-[cyano(phenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[cyano(phenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[cyano(phenyl)methyl]carbamate is CC(C)(C)OC(=O)NC(C#N)c1ccccc1.
What is the InChIKey of tert-butyl N-[cyano(phenyl)methyl]carbamate?
The InChIKey is UWMFDFGRVUUNOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-11(9-14)10-7-5-4-6-8-10/h4-8,11H,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[cyano(phenyl)methyl]carbamate?
tert-butyl N-[cyano(phenyl)methyl]carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[cyano(phenyl)methyl]carbamate is sourced from PubChem (CID 4231037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).