tert-butyl N-[(2-cyanophenyl)methyl]carbamate

C13H16N2O2 — CID 23000612

IUPACtert-butyl N-[(2-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1C#N
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3,(H,15,16)
InChIKeyUVSPFCKIIRSFTO-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.58
Rot. Bonds2

About tert-butyl N-[(2-cyanophenyl)methyl]carbamate

tert-butyl N-[(2-cyanophenyl)methyl]carbamate (PubChem CID 23000612) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is tert-butyl N-[(2-cyanophenyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2-cyanophenyl)methyl]carbamate
PubChem CID23000612
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Nametert-butyl N-[(2-cyanophenyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccccc1C#N
InChIInChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3,(H,15,16)
InChIKeyUVSPFCKIIRSFTO-UHFFFAOYSA-N
XLogP2.58
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 ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl N-[(2-cyanophenyl)methyl]carbamate with MolForge

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

Launch Full Analysis

Related Compounds

Ethyl benzylcarbamate
CID 75801
tert-butyl N-((3-(aminomethyl)phenyl)methyl)carbamate
CID 2756043
tert-Butyl Benzylcarbamate
CID 4615331
4-Boc-aminomethyl-benzonitrile
CID 10799583
tert-butyl N-((2-methylphenyl)methyl)carbamate
CID 826765
tert-butyl N-{[4-(aminomethyl)phenyl]methyl}carbamate
CID 3354775
tert-butyl N-(2-phenylethyl)carbamate
CID 3541750
4-(tert-Butoxycarbonylaminomethyl)phenylboronic acid
CID 3863163
N-Benzyl-N'-boc-ethylenediamine
CID 10634443
tert-butyl N-[cyano(4-fluorophenyl)methyl]carbamate
CID 11230439
tert-butyl N-[(1R)-2-cyano-1-phenylethyl]carbamate
CID 11459253
tert-butyl N-[(1R)-2-amino-1-phenylethyl]carbamate
CID 15675183

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2-cyanophenyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(2-cyanophenyl)methyl]carbamate (CID 23000612) is tert-butyl N-[(2-cyanophenyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(2-cyanophenyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(2-cyanophenyl)methyl]carbamate is CC(C)(C)OC(=O)NCc1ccccc1C#N.
What is the InChIKey of tert-butyl N-[(2-cyanophenyl)methyl]carbamate?
The InChIKey is UVSPFCKIIRSFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-13(2,3)17-12(16)15-9-11-7-5-4-6-10(11)8-14/h4-7H,9H2,1-3H3,(H,15,16).
What are the key properties of tert-butyl N-[(2-cyanophenyl)methyl]carbamate?
tert-butyl N-[(2-cyanophenyl)methyl]carbamate has a molecular weight of 232.28 g/mol, XLogP of 2.58, 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-cyanophenyl)methyl]carbamate is sourced from PubChem (CID 23000612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).