tert-butyl 3-formylpyrrolidine-1-carboxylate

• ChemBase ID: 16221
• Molecular Formular: C10H17NO3
• Molecular Mass: 199.24688
• Monoisotopic Mass: 199.12084341
• SMILES: C1CN(CC1C=O)C(=O)OC(C)(C)C
• Canonical SMILES: O=CC1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-5-4-8(6-11)7-12/h7-8H,4-6H2,1-3H3
• InChIKey: DWLADVOODHZCFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-formylpyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-formylpyrrolidine-1-carboxylate
• Synonyms: 3-Formyl-pyrrolidine-1-carboxylic acid tert-butyl ester; tert-butyl 3-formylpyrrolidine-1-carboxylate; 3-Formyl-pyrrolidine-1-carboxylic acid tert-butyl ester; 1-Boc-3-Pyrrolidinecarbaldehyde

Database IDs

• CAS Number: 59379-02-1
• MDL Number: MFCD03791257
• PubChem SID: 160979528
• PubChem CID: 4692112

CALCULATED PROPERTIES

• Acid pKa: 16.242933
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7161478
• LogD (pH = 7.4): 0.7161478
• Log P: 0.7161478
• Molar Refractivity: 52.39 cm^3
• Polarizability: 20.43282 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.464

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H17NO3

DETAILS

Sigma Aldrich - ADE000043

Other Notes
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