tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

• ChemBase ID: 309201
• Molecular Formular: C11H22N2O3
• Molecular Mass: 230.30398
• Monoisotopic Mass: 230.16304257
• SMILES: C(=O)(N1CC(COCC1)CN)OC(C)(C)C
• Canonical SMILES: NCC1COCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O3/c1-11(2,3)16-10(14)13-4-5-15-8-9(6-12)7-13/h9H,4-8,12H2,1-3H3
• InChIKey: CRSZXGHDSAVXGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate
• IUPAC Traditional name: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate
• Synonyms: tert-butyl 6-(aminomethyl)-1,4-oxazepane-4-carboxylate

Database IDs

• MDL Number: MFCD18447657

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8767526
• LogD (pH = 7.4): -2.1110044
• Log P: 0.12861617
• Molar Refractivity: 61.2702 cm^3
• Polarizability: 24.405922 Å^3
• Polar Surface Area: 64.79 Å^2