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

• ChemBase ID: 65257
• Molecular Formular: C12H22N2O2
• Molecular Mass: 226.31528
• Monoisotopic Mass: 226.16812795
• SMILES: C12(CC(C1)NC(=O)OC(C)(C)C)CC(C2)N
• Canonical SMILES: NC1CC2(C1)CC(C2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-9-6-12(7-9)4-8(13)5-12/h8-9H,4-7,13H2,1-3H3,(H,14,15)
• InChIKey: XVXPJMGYUOYFOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1239589-52-6
• MDL Number: MFCD09040642; MFCD09054707
• PubChem SID: 162030996
• PubChem CID: 16228708

CALCULATED PROPERTIES

• Acid pKa: 15.282435
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1731017
• LogD (pH = 7.4): -1.759005
• Log P: 0.85108036
• Molar Refractivity: 61.7535 cm^3
• Polarizability: 24.80672 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78 - 80°C
• Hydrophobicity(logP): 0.878

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%