1-tert-butyl 2-methyl (2S,4S)-4-{[(2-fluorophenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate

• ChemBase ID: 35372
• Molecular Formular: C18H25FN2O4
• Molecular Mass: 352.4005032
• Monoisotopic Mass: 352.17983551
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)OC)C[C@@H](C1)NCc1c(F)cccc1
• Canonical SMILES: COC(=O)[C@@H]1C[C@@H](CN1C(=O)OC(C)(C)C)NCc1ccccc1F
• InChI: InChI=1S/C18H25FN2O4/c1-18(2,3)25-17(23)21-11-13(9-15(21)16(22)24-4)20-10-12-7-5-6-8-14(12)19/h5-8,13,15,20H,9-11H2,1-4H3/t13-,15-/m0/s1
• InChIKey: FUWIHAAAXPUVTB-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-tert-butyl 2-methyl (2S,4S)-4-{[(2-fluorophenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate
• IUPAC Traditional name: 1-tert-butyl 2-methyl (2S,4S)-4-{[(2-fluorophenyl)methyl]amino}pyrrolidine-1,2-dicarboxylate
• Synonyms: 1-tert-Butyl 2-methyl (2S,4S)-4-[(2-fluorobenzyl)-amino]pyrrolidine-1,2-dicarboxylate

Database IDs

• MDL Number: MFCD12027283
• PubChem SID: 160998679
• PubChem CID: 25219671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.26076454
• LogD (pH = 7.4): 1.9358163
• Log P: 2.3771217
• Molar Refractivity: 90.4075 cm^3
• Polarizability: 35.60634 Å^3
• Polar Surface Area: 67.87 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false