1-[(tert-butoxy)carbonyl]-3,3-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 162493
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: C1(CCN(C1C(=O)O)C(=O)OC(C)(C)C)(C)C
• Canonical SMILES: OC(=O)C1N(CCC1(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-6-12(4,5)8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)
• InChIKey: FVTWJYOGVFLUNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-3,3-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-3,3-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: 3,3-Dimethyl-1,2-pyrrolidinedicarboxylic Acid 1-(1,1-Dimethylethyl) Ester; rac N-Boc-3,3-dimethyl-2-pyrrolidenecarboxylic Acid

Database IDs

• CAS Number: 143979-40-2
• PubChem SID: 162256628
• PubChem CID: 4059597

CALCULATED PROPERTIES

• Acid pKa: 4.103071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51821315
• LogD (pH = 7.4): -1.1679807
• Log P: 1.9290253
• Molar Refractivity: 61.9291 cm^3
• Polarizability: 24.582556 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate; Methanol
• Apperance: White to Off-White Solid
• Melting Point: 120-124°C

Safety Information

• Storage Condition: Refrigerator