tert-butyl (3S,4R)-3-amino-4-[(2,5-dimethoxybenzenesulfonyl)methyl]pyrrolidine-1-carboxylate

• ChemBase ID: 52649
• Molecular Formular: C18H28N2O6S
• Molecular Mass: 400.48972
• Monoisotopic Mass: 400.16680763
• SMILES: [C@H]1(CN(C[C@H]1CS(=O)(=O)c1c(ccc(c1)OC)OC)C(=O)OC(C)(C)C)N
• Canonical SMILES: COc1ccc(cc1S(=O)(=O)C[C@@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C)OC
• InChI: InChI=1S/C18H28N2O6S/c1-18(2,3)26-17(21)20-9-12(14(19)10-20)11-27(22,23)16-8-13(24-4)6-7-15(16)25-5/h6-8,12,14H,9-11,19H2,1-5H3/t12-,14+/m0/s1
• InChIKey: XDKXOJBTCIHJIK-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4R)-3-amino-4-[(2,5-dimethoxybenzenesulfonyl)methyl]pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4R)-3-amino-4-[(2,5-dimethoxybenzenesulfonyl)methyl]pyrrolidine-1-carboxylate
• Synonyms: (3R,4R)-tert-Butyl 3-amino-4-((2,5-dimethoxyphenyl sulfonyl)methyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD17011825
• PubChem SID: 162057412
• PubChem CID: 49757943

CALCULATED PROPERTIES

• Acid pKa: 18.85013
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.039838
• LogD (pH = 7.4): -0.48518777
• Log P: 0.7142348
• Molar Refractivity: 100.8329 cm^3
• Polarizability: 40.687828 Å^3
• Polar Surface Area: 108.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%