tert-butyl N-[(1S,2S)-2-aminocyclopropyl]carbamate hydrochloride

• ChemBase ID: 267672
• Molecular Formular: C8H17ClN2O2
• Molecular Mass: 208.68578
• Monoisotopic Mass: 208.09785547
• SMILES: [C@@H]1(C[C@@H]1N)NC(=O)OC(C)(C)C.Cl
• Canonical SMILES: N[C@H]1C[C@@H]1NC(=O)OC(C)(C)C.Cl
• InChI: InChI=1S/C8H16N2O2.ClH/c1-8(2,3)12-7(11)10-6-4-5(6)9;/h5-6H,4,9H2,1-3H3,(H,10,11);1H/t5-,6-;/m0./s1
• InChIKey: YSEZNMFHOVBUCK-GEMLJDPKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09878306
• PubChem SID: 164323582
• PubChem CID: 43810857

CALCULATED PROPERTIES

• Acid pKa: 14.730773
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.821767
• LogD (pH = 7.4): -1.4944402
• Log P: 0.07762365
• Molar Refractivity: 44.9784 cm^3
• Polarizability: 18.182564 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 206 - 208°C
• Hydrophobicity(logP): 1.438

Product Information

• Purity: 95%