1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate

• ChemBase ID: 67958
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(CC(CC1)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-5-8(7-12)9(13)15-4/h8H,5-7H2,1-4H3
• InChIKey: LIWFYAVKYUQMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate
• Synonyms: Methyl 1-Boc-3-pyrrolidinecarboxylate; N-Boc-pyrrolidine-3-carboxylic acid methyl ester; Methyl 1-Boc-pyrrolidine-3-carboxylate; 1-tert-butyl 3-methyl pyrrolidine-1,3-dicarboxylate; N-Boc-吡咯烷-3-羧酸甲酯

Database IDs

• CAS Number: 122684-33-7
• MDL Number: MFCD04038683
• PubChem SID: 162033691
• PubChem CID: 4572775

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.0206581
• LogD (pH = 7.4): 1.0206581
• Log P: 1.0206581
• Molar Refractivity: 58.0845 cm^3
• Polarizability: 22.996452 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105°C/0.2mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false; 否

Product Information

• Purity: 95+%; 97%; 98%