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

• ChemBase ID: 280834
• Molecular Formular: C14H18N2O4
• Molecular Mass: 278.30372
• Monoisotopic Mass: 278.12665707
• SMILES: N1([C@H](C(=O)OC)C[C@H](C1)N)C(=O)OCc1ccccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@H](CN1C(=O)OCc1ccccc1)N
• InChI: InChI=1S/C14H18N2O4/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/t11-,12+/m1/s1
• InChIKey: DMYAHNRIJNKMAH-NEPJUHHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-benzyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
• Synonyms: 1-benzyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD01631967
• PubChem SID: 180666365
• PubChem CID: 17998822

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

Physical Property

• Hydrophobicity(logP): 1.785

Product Information

• Purity: 95%