1-tert-butyl 2-methyl (2S,4S)-4-[(furan-2-ylmethyl)amino]pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 35374
• Molecular Formular: C16H24N2O5
• Molecular Mass: 324.37216
• Monoisotopic Mass: 324.16852188
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H](C1)NCc1occc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)NCc1ccco1
• InChI: InChI=1S/C16H24N2O5/c1-16(2,3)23-15(20)18-10-11(8-13(18)14(19)21-4)17-9-12-6-5-7-22-12/h5-7,11,13,17H,8-10H2,1-4H3/t11-,13-/m0/s1
• InChIKey: KFDSNZFOZVHNMJ-AAEUAGOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-[(furan-2-ylmethyl)amino]pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-[(furan-2-ylmethyl)amino]pyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl (2S,4S)-4-[(2-furylmethyl)-amino]pyrrolidine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD12027285
• PubChem SID: 160998681
• PubChem CID: 25219673

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33500126
• LogD (pH = 7.4): 1.1080849
• Log P: 1.2946664
• Molar Refractivity: 82.582 cm^3
• Polarizability: 32.82191 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false