3,4-diethyl (3R,4R)-pyrrolidine-3,4-dicarboxylate

• ChemBase ID: 51342
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: [C@H]1([C@@H](C(=O)OCC)CNC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)[C@H]1CNC[C@@H]1C(=O)OCC
• InChI: InChI=1S/C10H17NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h7-8,11H,3-6H2,1-2H3/t7-,8-/m0/s1
• InChIKey: TZVXAGZGBHPRMV-YUMQZZPRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl (3R,4R)-pyrrolidine-3,4-dicarboxylate
• IUPAC Traditional name: 3,4-diethyl (3R,4R)-pyrrolidine-3,4-dicarboxylate
• Synonyms: trans-Diethyl tetrahydro-1H-pyrrole-3,4-dicarboxylate

Database IDs

• MDL Number: MFCD16140346
• PubChem SID: 162056105
• PubChem CID: 13172076

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1194823
• LogD (pH = 7.4): -1.7557709
• Log P: -0.024373038
• Molar Refractivity: 53.4416 cm^3
• Polarizability: 21.539658 Å^3
• Polar Surface Area: 64.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%