methyl hexahydro-1H-pyrrolizine-7a-carboxylate

• ChemBase ID: 798858
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1CC2(CCCN2C1)C(=O)OC
• Canonical SMILES: COC(=O)C12CCCN2CCC1
• InChI: InChI=1S/C9H15NO2/c1-12-8(11)9-4-2-6-10(9)7-3-5-9/h2-7H2,1H3
• InChIKey: HBZKVVLPFLBBNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl hexahydro-1H-pyrrolizine-7a-carboxylate
• IUPAC Traditional name: methyl hexahydropyrrolizine-7a-carboxylate
• Synonyms: methyl hexahydro-1H-pyrrolizine-7a-carboxylate

Database IDs

• CAS Number: 117375-15-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.8391317
• LogD (pH = 7.4): -0.06998638
• Log P: 0.913556
• Molar Refractivity: 45.6338 cm^3
• Polarizability: 18.148947 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%