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

• ChemBase ID: 90710
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: N1(CCC[C@H]1C(=O)O)C(=O)OC(C)(C)C
• 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-/m0/s1
• InChIKey: ZQEBQGAAWMOMAI-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: L-Proline, N-BOC protected; (2S)-1-(tert-Butoxycarbonyl)pyrrolidine-2-carboxylic acid; (2S)-Pyrrolidine-2-carboxylic acid, N-BOC protected; N-α-t-BOC-L-PROLINE; N-(tert-Butoxycarbonyl)-L-proline; Boc-L-proline; Boc-Pro-OH; (S)-1-(tert-butoxycarbonyl)pyrrolidine-2-carboxylic acid; Boc-L-Proline; Boc-Pro-OH; N-Boc-L-proline; N-(叔丁氧羰基)-L-脯氨酸; Boc-L-脯氨酸; BOC-L-脯氨酸; N-Boc-L-脯氨酸

Database IDs

• CAS Number: 15761-39-4
• EC Number: 239-848-3
• MDL Number: MFCD00037324
• Beilstein Number: 15828
• PubChem SID: 162077454; 24848167; 24849310
• PubChem CID: 85083

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: 132-136°C; 133-135 °C(lit.); 133-135°C
• Optical Rotation: [α]20/D -60°, c = 1 in acetic acid; [α]20/D -61±2°, c = 2% in acetic acid; -61 (c=1 in acetic acid)

Safety Information

• Storage Condition: 0°C
• Storage Warning: Irritant
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥99.0% (T); 98%; 99%
• Empirical Formula (Hill Notation): C10H17NO4

DETAILS

MP Biomedicals - 02101092

Crystalline

Sigma Aldrich - 15490

Packaging
5, 25, 100 g in glass bottle

Sigma Aldrich - 134570

Packaging
5, 25 g in glass bottle