tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate

• ChemBase ID: 36155
• Molecular Formular: C19H30N2O5
• Molecular Mass: 366.4519
• Monoisotopic Mass: 366.21547207
• SMILES: N1(C(=O)OC(C)(C)C)C[C@H]([C@@H](C1)O)NCCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCN[C@@H]2CN(C[C@H]2O)C(=O)OC(C)(C)C)ccc1OC
• InChI: InChI=1S/C19H30N2O5/c1-19(2,3)26-18(23)21-11-14(15(22)12-21)20-9-8-13-6-7-16(24-4)17(10-13)25-5/h6-7,10,14-15,20,22H,8-9,11-12H2,1-5H3/t14-,15-/m1/s1
• InChIKey: ZZHROOKMEOFOFX-HUUCEWRRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4R)-3-{[2-(3,4-dimethoxyphenyl)-ethyl]amino}-4-hydroxypyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12027506
• PubChem SID: 160999462
• PubChem CID: 25219892

CALCULATED PROPERTIES

• Acid pKa: 14.168661
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.3026781
• LogD (pH = 7.4): 0.23959701
• Log P: 1.6816101
• Molar Refractivity: 98.3706 cm^3
• Polarizability: 38.88679 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false