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

• ChemBase ID: 66007
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@H](C1)C
• Canonical SMILES: C[C@H]1CN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO4/c1-7-5-8(9(13)14)12(6-7)10(15)16-11(2,3)4/h7-8H,5-6H2,1-4H3,(H,13,14)/t7-,8+/m1/s1
• InChIKey: MXKSXPYZNXUHEZ-SFYZADRCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid
• Synonyms: trans-1-(tert-Butoxycarbonyl)-4-methyl-L-proline; (2S,4R)-1-(tert-Butoxycarbonyl)-4-methylpyrrolidine-2-carboxylic acid; (2S,4R)-4-Methylpyrrolidine-2-carboxylic acid, N-BOC protected; (2S,4R)-1-[(tert-Butoxy)carbonyl]-4-methylpyrrolidine-2-carboxylic acid

Database IDs

• CAS Number: 364750-80-1
• MDL Number: MFCD13185988
• PubChem SID: 162031746
• PubChem CID: 10911346

CALCULATED PROPERTIES

• Acid pKa: 4.048179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.08774049
• LogD (pH = 7.4): -1.5797622
• Log P: 1.5510244
• Molar Refractivity: 57.531 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

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

Product Information

• Purity: >97%