tert-butyl N-[(1R,2S)-2-hydroxycyclobutyl]carbamate

• ChemBase ID: 245465
• Molecular Formular: C9H17NO3
• Molecular Mass: 187.23618
• Monoisotopic Mass: 187.12084341
• SMILES: C(=O)(N[C@H]1[C@H](CC1)O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CC[C@H]1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17NO3/c1-9(2,3)13-8(12)10-6-4-5-7(6)11/h6-7,11H,4-5H2,1-3H3,(H,10,12)/t6-,7+/m1/s1
• InChIKey: FVUJIZNXJAXEJU-RQJHMYQMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2S)-2-hydroxycyclobutyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2S)-2-hydroxycyclobutyl]carbamate
• Synonyms: tert-butyl N-[(1R,2S)-2-hydroxycyclobutyl]carbamate

Database IDs

• MDL Number: MFCD09952306
• PubChem SID: 164301375
• PubChem CID: 55266423

CALCULATED PROPERTIES

• Acid pKa: 14.228969
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7018681
• LogD (pH = 7.4): 0.70186806
• Log P: 0.7018681
• Molar Refractivity: 47.9655 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): 0.797

Product Information

• Purity: 95%