tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate

• ChemBase ID: 169949
• Molecular Formular: C11H22N2O2
• Molecular Mass: 214.30458
• Monoisotopic Mass: 214.16812795
• SMILES: N1CCCN(C[C@@H]1C)C(=O)OC(C)(C)C
• Canonical SMILES: C[C@@H]1NCCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H22N2O2/c1-9-8-13(7-5-6-12-9)10(14)15-11(2,3)4/h9,12H,5-8H2,1-4H3/t9-/m0/s1
• InChIKey: GDTFCUXOVITPHU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-methyl-1,4-diazepane-1-carboxylate
• Synonyms: (3S)-Hexahydro-3-methyl-1H-1,4-diazepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; Hexahydro-2(S)-methyl-4-(t-butoxycarboxyl)-1,4-diazepine

Database IDs

• CAS Number: 194032-32-1
• PubChem SID: 162264081
• PubChem CID: 29981001

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.894542
• LogD (pH = 7.4): -0.2957232
• Log P: 1.030921
• Molar Refractivity: 59.7281 cm^3
• Polarizability: 23.692034 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethly Acetate; Methanol
• Apperance: Yellow Oil