(2S)-1-[(tert-butoxy)carbonyl](2,3,4,5-13C4)pyrrolidine-2-carboxylic acid

• ChemBase ID: 135882
• Molecular Formular: C10H17NO4
• Molecular Mass: 220.20955419
• Monoisotopic Mass: 220.13253222
• SMILES: CC(C)(C)OC(=O)N1[13CH2][13CH2][13CH2][13C@H]1[13C](=O)O
• Canonical SMILES: O[13C](=O)[13C@@H]1[13CH2][13CH2][13CH2]N1C(=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/i4+1,5+1,6+1,7+1,8+1
• InChIKey: ZQEBQGAAWMOMAI-PXHNMTLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(tert-butoxy)carbonyl](2,3,4,5-^1^3C₄)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-(tert-butoxycarbonyl)(2,3,4,5-^1^3C₄)pyrrolidine-2-carboxylic acid
• Synonyms: N-(tert-Butoxycarbonyl)-L-proline-13C5; Boc-L-proline-13C5; Boc-Pro-OH-13C5

Database IDs

• MDL Number: MFCD19687004
• PubChem SID: 162230153
• PubChem CID: 71309462

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(lit.)
• Mass Shift: M+5

Safety Information

• German water hazard class: 3

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % 13C
• Mol. Weight: mol wt 220.11 by atom % calculation
• Empirical Formula (Hill Notation): 13C5C5H17NO4

DETAILS

Sigma Aldrich - 737348

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.