1-benzyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride

• ChemBase ID: 76235
• Molecular Formular: C14H19ClN2O4
• Molecular Mass: 314.76466
• Monoisotopic Mass: 314.10333478
• SMILES: N1([C@@H](C(=O)OC)C[C@@H](C1)N)C(=O)OCc1ccccc1.Cl
• Canonical SMILES: COC(=O)[C@H]1C[C@@H](CN1C(=O)OCc1ccccc1)N.Cl
• InChI: InChI=1S/C14H18N2O4.ClH/c1-19-13(17)12-7-11(15)8-16(12)14(18)20-9-10-5-3-2-4-6-10;/h2-6,11-12H,7-9,15H2,1H3;1H/t11-,12+;/m0./s1
• InChIKey: VLLRSJJKBDFSMT-ZVWHLABXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• IUPAC Traditional name: 1-benzyl 2-methyl (2R,4S)-4-aminopyrrolidine-1,2-dicarboxylate hydrochloride
• Synonyms: (2S, 4R)-4-Amino-1-[benzyloxycarbonyl]pyrrolidine-2-methylcarboxylate hydrochloride

Database IDs

• MDL Number: MFCD06804626
• PubChem SID: 162041142
• PubChem CID: 45072556

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.2234848
• LogD (pH = 7.4): -1.171173
• Log P: 0.74787974
• Molar Refractivity: 71.6109 cm^3
• Polarizability: 28.55303 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant