benzyl 2-formylpyrrolidine-1-carboxylate

• ChemBase ID: 90796
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: N1(CCCC1C=O)C(=O)OCc1ccccc1
• Canonical SMILES: O=CC1CCCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C13H15NO3/c15-9-12-7-4-8-14(12)13(16)17-10-11-5-2-1-3-6-11/h1-3,5-6,9,12H,4,7-8,10H2
• InChIKey: ASNHSGGMNWXBEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl 2-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: benzyl 2-formylpyrrolidine-1-carboxylate
• Synonyms: Benzyl 2-formylpyrrolidine-1-carboxylate; Pyrrolidine-2-carboxaldehyde, N-CBZ protected 95%

Database IDs

• CAS Number: 105706-84-1
• MDL Number: MFCD04115610
• PubChem SID: 162077527
• PubChem CID: 11064320

CALCULATED PROPERTIES

• Acid pKa: 14.547508
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6979488
• LogD (pH = 7.4): 1.6979488
• Log P: 1.6979488
• Molar Refractivity: 62.941 cm^3
• Polarizability: 24.470201 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Store under Argon