tert-butyl N-[cyano(2-methoxyphenyl)methyl]carbamate

• ChemBase ID: 275041
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(NC(c1c(OC)cccc1)C#N)OC(C)(C)C
• Canonical SMILES: N#CC(c1ccccc1OC)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18N2O3/c1-14(2,3)19-13(17)16-11(9-15)10-7-5-6-8-12(10)18-4/h5-8,11H,1-4H3,(H,16,17)
• InChIKey: KVHINSVENBJHFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[cyano(2-methoxyphenyl)methyl]carbamate
• IUPAC Traditional name: tert-butyl N-[cyano(2-methoxyphenyl)methyl]carbamate
• Synonyms: tert-butyl N-[cyano(2-methoxyphenyl)methyl]carbamate

Database IDs

• MDL Number: MFCD09881471
• PubChem SID: 164330951
• PubChem CID: 11379996

CALCULATED PROPERTIES

• Acid pKa: 9.091981
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1812303
• LogD (pH = 7.4): 2.173596
• Log P: 2.1813288
• Molar Refractivity: 70.6768 cm^3
• Polarizability: 27.4902 Å^3
• Polar Surface Area: 71.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%