tert-butyl N-{6-hydroxyspiro[3.3]heptan-2-yl}carbamate

• ChemBase ID: 65320
• Molecular Formular: C12H21NO3
• Molecular Mass: 227.30004
• Monoisotopic Mass: 227.15214354
• SMILES: C12(CC(C1)O)CC(C2)NC(=O)OC(C)(C)C
• Canonical SMILES: OC1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO3/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12/h8-9,14H,4-7H2,1-3H3,(H,13,15)
• InChIKey: XBBQALZXPLXYDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{6-hydroxyspiro[3.3]heptan-2-yl}carbamate
• IUPAC Traditional name: tert-butyl N-{6-hydroxyspiro[3.3]heptan-2-yl}carbamate
• Synonyms: (6-Hydroxyspiro[3.3]hept-2-yl)carbamic acid tert-butyl ester; tert-butyl N-{6-hydroxyspiro[3.3]heptan-2-yl}carbamate

Database IDs

• CAS Number: 1000933-99-2
• MDL Number: MFCD09702342
• PubChem SID: 162031059
• PubChem CID: 25324058

CALCULATED PROPERTIES

• Acid pKa: 15.114073
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.95796216
• LogD (pH = 7.4): 0.95796216
• Log P: 0.95796216
• Molar Refractivity: 60.096 cm^3
• Polarizability: 23.921995 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): 0.778

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%