1-butylpyrrolidine-3-carboxylate

• ChemBase ID: 812063
• Molecular Formular: C9H16NO2-
• Molecular Mass: 170.22884
• Monoisotopic Mass: 170.11810376
• SMILES: N1(CC(CC1)C(=O)[O-])CCCC
• Canonical SMILES: CCCCN1CCC(C1)C(=O)[O-]
• InChI: InChI=1S/C9H17NO2/c1-2-3-5-10-6-4-8(7-10)9(11)12/h8H,2-7H2,1H3,(H,11,12)/p-1
• InChIKey: XOGLEKYWFMARSG-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-butylpyrrolidine-3-carboxylate
• IUPAC Traditional name: 1-butylpyrrolidine-3-carboxylate
• Synonyms: N-BUTYL PYRROLIDINE-3-CARBOXYLATE

Database IDs

• CAS Number: 122079-54-3

CALCULATED PROPERTIES

• Polarizability: 18.509893 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.9120605
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.4411954
• LogD (pH = 7.4): -1.4324576
• Log P: -1.4324386
• Molar Refractivity: 58.3257 cm^3

PROPERTIES

Product Information

• Purity: 98%