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

• ChemBase ID: 298188
• Molecular Formular: C11H16N2O4
• Molecular Mass: 240.25574
• Monoisotopic Mass: 240.111007
• SMILES: CC(C)(C)OC(=O)N1C[C@@H](C[C@H]1C(=O)O)C#N
• Canonical SMILES: N#C[C@@H]1C[C@H](N(C1)C(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)13-6-7(5-12)4-8(13)9(14)15/h7-8H,4,6H2,1-3H3,(H,14,15)/t7-,8-/m0/s1
• InChIKey: MIVXQYMYEMUMKK-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-cyanopyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4R)-1-(tert-butoxycarbonyl)-4-cyanopyrrolidine-2-carboxylic acid
• Synonyms: trans-N-Boc-4-cyano-L-proline; 反式-N-Boc-4-氰基-L-脯氨酸

Database IDs

• CAS Number: 273221-94-6
• MDL Number: MFCD01860670
• PubChem SID: 180683719
• PubChem CID: 17750460

CALCULATED PROPERTIES

• Acid pKa: 2.2390964
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.4513042
• LogD (pH = 7.4): -2.8967876
• Log P: 0.6226525
• Molar Refractivity: 58.1246 cm^3
• Polarizability: 22.659912 Å^3
• Polar Surface Area: 90.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: X
• Risk Statements: 22
• Safety Statements: 36
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301
• GHS Precautionary statements: P264-P270-P301+P310-P321-P405-P501A

Product Information

• Purity: 97%