tert-butyl N-(3-cyano-2-hydroxypropyl)carbamate

• ChemBase ID: 239067
• Molecular Formular: C9H16N2O3
• Molecular Mass: 200.23494
• Monoisotopic Mass: 200.11609238
• SMILES: C(=O)(NCC(CC#N)O)OC(C)(C)C
• Canonical SMILES: OC(CC#N)CNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16N2O3/c1-9(2,3)14-8(13)11-6-7(12)4-5-10/h7,12H,4,6H2,1-3H3,(H,11,13)
• InChIKey: IYEDXPKCFGTWDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-cyano-2-hydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-cyano-2-hydroxypropyl)carbamate
• Synonyms: tert-butyl N-(3-cyano-2-hydroxypropyl)carbamate

Database IDs

• MDL Number: MFCD22565853
• PubChem SID: 164294977
• PubChem CID: 14159863

CALCULATED PROPERTIES

• Acid pKa: 13.475342
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.009248487
• LogD (pH = 7.4): 0.00924816
• Log P: 0.00924849
• Molar Refractivity: 50.5176 cm^3
• Polarizability: 19.746225 Å^3
• Polar Surface Area: 82.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.039

Product Information

• Purity: 95%