1-tert-butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 39130
• Molecular Formular: C12H18N2O4
• Molecular Mass: 254.28232
• Monoisotopic Mass: 254.12665707
• SMILES: [C@H]1(CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C)C#N
• Canonical SMILES: N#C[C@@H]1CN([C@@H](C1)C(=O)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C12H18N2O4/c1-12(2,3)18-11(16)14-7-8(6-13)5-9(14)10(15)17-4/h8-9H,5,7H2,1-4H3/t8-,9+/m1/s1
• InChIKey: GHLKJIQVORAVHE-BDAKNGLRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylate
• Synonyms: Boc-cis-4-cyano-L-proline methyl ester; cis-N-Boc-4-cyano-L-proline methyl ester; 顺式-N-Boc-4-氰基-L-脯氨酸甲酯

Database IDs

• CAS Number: 487048-28-2
• MDL Number: MFCD03787928
• PubChem SID: 161002437
• PubChem CID: 17750454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7685465
• LogD (pH = 7.4): 0.7685465
• Log P: 0.7685465
• Molar Refractivity: 62.8937 cm^3
• Polarizability: 24.718239 Å^3
• Polar Surface Area: 79.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: 97%