(2S)-1-[(tert-butoxy)carbonyl]-4,4-dimethylpyrrolidine-2-carboxylic acid

• ChemBase ID: 67143
• Molecular Formular: C12H21NO4
• Molecular Mass: 243.29944
• Monoisotopic Mass: 243.14705816
• SMILES: N1([C@@H](CC(C1)(C)C)C(=O)O)C(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@@H]1CC(CN1C(=O)OC(C)(C)C)(C)C
• InChI: InChI=1S/C12H21NO4/c1-11(2,3)17-10(16)13-7-12(4,5)6-8(13)9(14)15/h8H,6-7H2,1-5H3,(H,14,15)/t8-/m0/s1
• InChIKey: ACHKRIQLSCPKKK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-4,4-dimethylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid
• Synonyms: (S)-1-(tert-Butoxycarbonyl)-4,4-dimethylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 1001353-87-2
• MDL Number: MFCD11040193
• PubChem SID: 162032879
• PubChem CID: 25067306

CALCULATED PROPERTIES

• Acid pKa: 4.1104445
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52524656
• LogD (pH = 7.4): -1.1633191
• 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%