oxalic acid 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate

• ChemBase ID: 240660
• Molecular Formular: C13H22N2O8
• Molecular Mass: 334.32238
• Monoisotopic Mass: 334.13761567
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@H](C1)N.C(=O)(C(=O)O)O
• Canonical SMILES: OC(=O)C(=O)O.COC(=O)[C@@H]1C[C@H](CN1C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C11H20N2O4.C2H2O4/c1-11(2,3)17-10(15)13-6-7(12)5-8(13)9(14)16-4;3-1(4)2(5)6/h7-8H,5-6,12H2,1-4H3;(H,3,4)(H,5,6)/t7-,8+;/m1./s1
• InChIKey: FTZGTCYADRPPTP-WLYNEOFISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: oxalic acid 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: oxalic acid 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate
• Synonyms: oxalic acid 1-tert-butyl 2-methyl (2S,4R)-4-aminopyrrolidine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD08461250
• PubChem SID: 164296570
• PubChem CID: 45073950

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.8939984
• LogD (pH = 7.4): -1.8416864
• Log P: 0.07736629
• Molar Refractivity: 60.8039 cm^3
• Polarizability: 24.525623 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.072

Product Information

• Purity: 95%