(2S)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid

• ChemBase ID: 298248
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C[C@]1(CCCN1C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N1CCC[C@@]1(C)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-7-5-6-11(12,4)8(13)14/h5-7H2,1-4H3,(H,13,14)/t11-/m0/s1
• InChIKey: YQXRKJHVAUKXRN-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
• Synonyms: 1-(tert-butoxycarbonyl)-2-methyl-L-proline; N-Boc-2-methyl-L-proline; N-Boc-2-甲基-L-脯氨酸

Database IDs

• CAS Number: 103336-06-7
• MDL Number: MFCD08706361
• PubChem SID: 180683779
• PubChem CID: 11206950

CALCULATED PROPERTIES

• Acid pKa: 4.0025296
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.11176445
• LogD (pH = 7.4): -1.5387996
• Log P: 1.6188176
• Molar Refractivity: 57.7727 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 97%