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

• ChemBase ID: 254660
• Molecular Formular: C12H24Cl2N2O2
• Molecular Mass: 299.23716
• Monoisotopic Mass: 298.12148338
• SMILES: C(=O)(NC1CC2(C1)CC(C2)N)OC(C)(C)C.Cl.Cl
• Canonical SMILES: NC1CC2(C1)CC(C2)NC(=O)OC(C)(C)C.Cl.Cl
• InChI: InChI=1S/C12H22N2O2.2ClH/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);2*1H
• InChIKey: NYOHLMRIWCEQPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate dihydrochloride
• IUPAC Traditional name: tert-butyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate dihydrochloride
• Synonyms: tert-butyl N-{6-aminospiro[3.3]heptan-2-yl}carbamate dihydrochloride

Database IDs

• MDL Number: MFCD13195808
• PubChem SID: 164310570
• PubChem CID: 45791374

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

• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%