tert-butyl N-[(1s,3s)-3-hydroxycyclobutyl]carbamate

• ChemBase ID: 255849
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(N[C@@H]1C[C@@H](C1)O)OC(C)(C)C
• Canonical SMILES: O[C@@H]1C[C@@H](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)/t6-,7+
• InChIKey: WSUMHFNEPOYLJM-KNVOCYPGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1s,3s)-3-hydroxycyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1s,3s)-3-hydroxycyclobutyl]carbamate
• Synonyms: cis-tert-butyl N-(3-hydroxycyclobutyl)carbamate

Database IDs

• MDL Number: MFCD09038208
• PubChem SID: 164311759
• 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

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): 1.277

Product Information

• Purity: 95%