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

• ChemBase ID: 34798
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C(=O)(N1C(C(=O)O)CCC1)OC(C)(C)C
• Canonical SMILES: OC(=O)C1CCCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: ZQEBQGAAWMOMAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: 1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: 1-(tert-Butoxycarbonyl)pyrrolidine-2-carboxylic acid; Boc-DL-Pro-OH; (±)-1-Boc-pyrrolidine-2-carboxylic acid; Boc-DL-Pro-OH; N-Boc-DL-proline; 1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid; 1-(tert-butoxycarbonyl)proline; N-Boc-DL-脯氨酸

Database IDs

• CAS Number: 59433-50-0
• MDL Number: MFCD00520915
• PubChem SID: 160998105
• PubChem CID: 268472

CALCULATED PROPERTIES

• Acid pKa: 3.97736
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.34517825
• LogD (pH = 7.4): -1.9858598
• Log P: 1.1860516
• Molar Refractivity: 53.0594 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-104°C; 136 - 138°C; 136°C
• Hydrophobicity(logP): 1.909

Safety Information

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

Product Information

• Purity: 95%; 95+%; 98%