tert-butyl N-(3-hydroxycyclobutyl)carbamate

• ChemBase ID: 63327
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(OC(C)(C)C)NC1CC(O)C1
• Canonical SMILES: OC1CC(C1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-7(11)5-6/h6-7,11H,4-5H2,1-3H3,(H,10,12)
• InChIKey: WSUMHFNEPOYLJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxycyclobutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxycyclobutyl)carbamate
• Synonyms: tert-Butyl 3-hydroxycyclobutylcarbamate; tert-butyl N-(3-hydroxycyclobutyl)carbamate

Database IDs

• CAS Number: 154748-63-7
• MDL Number: MFCD11501030
• PubChem SID: 162029066
• PubChem CID: 22594430

CALCULATED PROPERTIES

• Acid pKa: 14.824171
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24446519
• LogD (pH = 7.4): 0.24446517
• Log P: 0.24446519
• Molar Refractivity: 48.1863 cm^3
• Polarizability: 19.142935 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.277

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%