tert-butyl 2-formylpyrrolidine-1-carboxylate

• ChemBase ID: 66618
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: N1(C(CCC1)C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=CC1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(11)7-12/h7-8H,4-6H2,1-3H3
• InChIKey: YDBPZCVWPFMBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 2-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 2-formylpyrrolidine-1-carboxylate
• Synonyms: 1-Boc-2-Formylpyrrolidine; tert-butyl 2-formylpyrrolidine-1-carboxylate

Database IDs

• CAS Number: 69610-41-9; 117625-90-8
• MDL Number: MFCD03790896
• PubChem SID: 162032355
• PubChem CID: 4227815

CALCULATED PROPERTIES

• Acid pKa: 16.77671
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0274354
• LogD (pH = 7.4): 1.0274354
• Log P: 1.0274354
• Molar Refractivity: 52.134 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 96%