tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 811707
• Molecular Formular: C12H22N2O4
• Molecular Mass: 258.31408
• Monoisotopic Mass: 258.15795719
• SMILES: N1(CC(CC1)C(N)C(=O)OC)C(=O)OC(C)(C)C
• Canonical SMILES: COC(=O)C(C1CCN(C1)C(=O)OC(C)(C)C)N
• InChI: InChI=1S/C12H22N2O4/c1-12(2,3)18-11(16)14-6-5-8(7-14)9(13)10(15)17-4/h8-9H,5-7,13H2,1-4H3
• InChIKey: IOYJGIAHVAQCPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl 3-(1-amino-2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
• Synonyms: TERT-BUTYL 3-((METHOXYCARBONYL)(AMINO)METHYL)PYRROLIDINE-1-CARBOXYLATE

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3270174
• LogD (pH = 7.4): 0.043084618
• Log P: 0.19491485
• Molar Refractivity: 65.7875 cm^3
• Polarizability: 26.354218 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%