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

• ChemBase ID: 69516
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C(=O)([C@@H]1N(CCC1)C(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=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)/t7-/m1/s1
• InChIKey: ZQEBQGAAWMOMAI-SSDOTTSWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 37784-17-1
• MDL Number: MFCD00063226
• Beilstein Number: 5744801; 479316
• PubChem SID: 162035242; 24871920; 24889677
• PubChem CID: 688022

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: 133-135 °C; 133-135°C; 134-137 °C(lit.)
• Optical Rotation: [α]20/D +61±2°, c = 2% in acetic acid; [α]22/D +60°, c = 2 in acetic acid; +61 (c=1 in acetic acid)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (T); 95+%; 98%; 98+%; 99%
• Grade: puriss.
• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

Sigma Aldrich - 483818

Packaging
1, 5 g in glass bottle