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

• ChemBase ID: 50977
• Molecular Formular: C10H18ClNO4
• Molecular Mass: 251.70722
• Monoisotopic Mass: 251.09243574
• SMILES: [C@H]1([C@H](C(=O)OCC)CNC1)C(=O)OCC.Cl
• Canonical SMILES: CCOC(=O)[C@@H]1CNC[C@@H]1C(=O)OCC.Cl
• InChI: InChI=1S/C10H17NO4.ClH/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2;/h7-8,11H,3-6H2,1-2H3;1H/t7-,8+
• InChIKey: FABUQPWYHQVSHK-KVZVIFLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate hydrochloride
• IUPAC Traditional name: 3,4-diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate hydrochloride
• Synonyms: cis-3,4-Diethyl-pyrrolidine-3,4-dicarboxylate hydrochloride; (3R,4S)-3,4-Bis(ethoxycarbonyl)pyrrolidine hydrochloride; Diethyl (3R,4S)-pyrrolidine-3,4-dicarboxylate hydrochloride 95+%

Database IDs

• MDL Number: MFCD14584803
• PubChem SID: 162055740
• PubChem CID: 49757508

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: 112(dec.)°C; dec > 112 °C; Decomp>112°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%