methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate

• ChemBase ID: 33554
• Molecular Formular: C10H20N2O2
• Molecular Mass: 200.278
• Monoisotopic Mass: 200.15247789
• SMILES: N1(CCC(=O)OC)CCN(CCC1)C
• Canonical SMILES: COC(=O)CCN1CCCN(CC1)C
• InChI: InChI=1S/C10H20N2O2/c1-11-5-3-6-12(9-8-11)7-4-10(13)14-2/h3-9H2,1-2H3
• InChIKey: CBKOKUVXLJPXQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
• IUPAC Traditional name: methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
• Synonyms: Methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate

Database IDs

• MDL Number: MFCD11053043
• PubChem SID: 160996861
• PubChem CID: 25219281

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -3.6073196
• LogD (pH = 7.4): -2.0715864
• Log P: -0.041861117
• Molar Refractivity: 56.4567 cm^3
• Polarizability: 22.239014 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false