tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate

• ChemBase ID: 796970
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](CO)C=C
• Canonical SMILES: OC[C@H](NC(=O)OC(C)(C)C)C=C
• InChI: InChI=1S/C9H17NO3/c1-5-7(6-11)10-8(12)13-9(2,3)4/h5,7,11H,1,6H2,2-4H3,(H,10,12)/t7-/m1/s1
• InChIKey: HYVYNSIWYIWTCK-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(2R)-1-hydroxybut-3-en-2-yl]carbamate
• Synonyms: (R)-tert-Butyl (1-hydroxybut-3-en-2-yl)carbaMate

Database IDs

• CAS Number: 89985-86-4

CALCULATED PROPERTIES

• Acid pKa: 14.146665
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9675534
• LogD (pH = 7.4): 0.9675533
• Log P: 0.9675534
• Molar Refractivity: 49.917 cm^3
• Polarizability: 19.610159 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%