2-methylpropyl 1,4-diazepane-1-carboxylate

• ChemBase ID: 267347
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: C(=O)(N1CCCNCC1)OCC(C)C
• Canonical SMILES: CC(COC(=O)N1CCNCCC1)C
• InChI: InChI=1S/C10H20N2O2/c1-9(2)8-14-10(13)12-6-3-4-11-5-7-12/h9,11H,3-8H2,1-2H3
• InChIKey: ZVOQTQAVQBWFSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl 1,4-diazepane-1-carboxylate
• IUPAC Traditional name: 2-methylpropyl 1,4-diazepane-1-carboxylate
• Synonyms: 2-methylpropyl 1,4-diazepane-1-carboxylate

Database IDs

• MDL Number: MFCD11128918
• PubChem SID: 164323257
• PubChem CID: 20716098

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0724256
• LogD (pH = 7.4): -0.43838096
• Log P: 0.80468947
• Molar Refractivity: 55.2479 cm^3
• Polarizability: 21.854008 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%