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

• ChemBase ID: 62477
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)C(C(=O)O)(CCC1)C
• Canonical SMILES: O=C(N1CCCC1(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)
• InChIKey: YQXRKJHVAUKXRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid
• Synonyms: 2-Methyl-pyrrolidine-1,2-dicarboxylic acid 1-tert-butyl ester; 1-Boc-2-methyl-2-pyrrolidinecarboxylic acid; Boc-α-methyl-DL-proline; Boc-α-Me-DL-Pro-OH; 1-[(tert-butoxy)carbonyl]-2-methylpyrrolidine-2-carboxylic acid; 1-(tert-Butoxycarbonyl)-2-methylpyrrolidine-2-carboxylic acid; 1-Boc-2-甲基-2-吡咯烷羧酸; Boc-α-甲基-DL-脯氨酸

Database IDs

• CAS Number: 203869-80-1
• MDL Number: MFCD03095494
• Beilstein Number: 5869143
• PubChem SID: 162028216; 24885703
• PubChem CID: 4198035

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

Physical Property

• Hydrophobicity(logP): 2.428

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥96.0% (HPLC); 95%; 95+%; 98%
• Empirical Formula (Hill Notation): C11H19NO4

DETAILS

Sigma Aldrich - 68691

Packaging
500 mg in poly bottle