tert-butyl (3S,4S)-3-(aminomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate

• ChemBase ID: 799464
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: N1(C[C@@H]([C@@H](C1)c1occc1)CN)C(=O)OC(C)(C)C
• Canonical SMILES: NC[C@H]1CN(C[C@H]1c1ccco1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C14H22N2O3/c1-14(2,3)19-13(17)16-8-10(7-15)11(9-16)12-5-4-6-18-12/h4-6,10-11H,7-9,15H2,1-3H3/t10-,11+/m0/s1
• InChIKey: DHUMJCYSBFMDSE-WDEREUQCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4S)-3-(aminomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate
• Synonyms: (3R,4S)-tert-butyl 3-(aminomethyl)-4-(furan-2-yl)pyrrolidine-1-carboxylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.194449
• LogD (pH = 7.4): -1.3480172
• Log P: 0.8037539
• Molar Refractivity: 72.2012 cm^3
• Polarizability: 28.32054 Å^3
• Polar Surface Area: 68.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: >97%ee