1-oxo-hexahydro-1H-pyrrolizine-7a-carboxylic acid hydrochloride

• ChemBase ID: 77808
• Molecular Formular: C8H12ClNO3
• Molecular Mass: 205.63878
• Monoisotopic Mass: 205.05057093
• SMILES: N12CCCC1(C(=O)CC2)C(=O)O.Cl
• Canonical SMILES: OC(=O)C12CCCN1CCC2=O.Cl
• InChI: InChI=1S/C8H11NO3.ClH/c10-6-2-5-9-4-1-3-8(6,9)7(11)12;/h1-5H2,(H,11,12);1H
• InChIKey: RRTJVEMRRMNITD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-oxo-hexahydro-1H-pyrrolizine-7a-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-oxo-tetrahydro-2H-pyrrolizine-7a-carboxylic acid hydrochloride
• Synonyms: 1-Oxotetrahydro-1H-pyrrolizine-7a(5H)-carboxylic acid hydrochloride

Database IDs

• CAS Number: 216392-66-4
• PubChem SID: 162042673
• PubChem CID: 44118799

CALCULATED PROPERTIES

• Acid pKa: 1.184588
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.2764723
• LogD (pH = 7.4): -2.4712968
• Log P: -2.273643
• Molar Refractivity: 41.2499 cm^3
• Polarizability: 16.198502 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant