tert-butyl N-[(1R,2R)-2-aminocycloheptyl]carbamate

• ChemBase ID: 265384
• Molecular Formular: C12H24N2O2
• Molecular Mass: 228.33116
• Monoisotopic Mass: 228.18377802
• SMILES: C(=O)(N[C@H]1[C@H](N)CCCCC1)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H]1CCCCC[C@H]1N
• InChI: InChI=1S/C12H24N2O2/c1-12(2,3)16-11(15)14-10-8-6-4-5-7-9(10)13/h9-10H,4-8,13H2,1-3H3,(H,14,15)/t9-,10-/m1/s1
• InChIKey: LXUOCDHGKNYESJ-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1R,2R)-2-aminocycloheptyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1R,2R)-2-aminocycloheptyl]carbamate
• Synonyms: tert-butyl N-[(1R,2R)-2-aminocycloheptyl]carbamate

Database IDs

• MDL Number: MFCD14705740
• PubChem SID: 164321294
• PubChem CID: 47002389

CALCULATED PROPERTIES

• Acid pKa: 14.981027
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.0560476
• LogD (pH = 7.4): -0.09241769
• Log P: 1.9286923
• Molar Refractivity: 63.426 cm^3
• Polarizability: 25.531202 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 72 - 74°C
• Hydrophobicity(logP): 2.548

Product Information

• Purity: 95%