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

• ChemBase ID: 65319
• Molecular Formular: C12H19NO3
• Molecular Mass: 225.28416
• Monoisotopic Mass: 225.13649347
• SMILES: C12(CC(=O)C1)CC(C2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC1CC2(C1)CC(=O)C2
• InChI: InChI=1S/C12H19NO3/c1-11(2,3)16-10(15)13-8-4-12(5-8)6-9(14)7-12/h8H,4-7H2,1-3H3,(H,13,15)
• InChIKey: HQXCHIODIJRHAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1118786-86-9
• MDL Number: MFCD11858160
• PubChem SID: 162031058
• PubChem CID: 39872257

CALCULATED PROPERTIES

• Acid pKa: 14.98706
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.165463
• LogD (pH = 7.4): 1.165463
• Log P: 1.165463
• Molar Refractivity: 59.0679 cm^3
• Polarizability: 23.380445 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 98 - 100°C
• Hydrophobicity(logP): 0.376

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%