tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

• ChemBase ID: 37520
• Molecular Formular: C17H25NO4
• Molecular Mass: 307.3847
• Monoisotopic Mass: 307.17835829
• SMILES: C1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)CO)c1ccc(cc1)OC
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1c1ccc(cc1)OC)C(=O)OC(C)(C)C
• InChI: InChI=1S/C17H25NO4/c1-17(2,3)22-16(20)18-9-13(11-19)15(10-18)12-5-7-14(21-4)8-6-12/h5-8,13,15,19H,9-11H2,1-4H3/t13-,15-/m0/s1
• InChIKey: JGBZZPRNSPAPFF-ZFWWWQNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3S,4R)-3-(hydroxymethyl)-4-(4-methoxyphenyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12028189
• PubChem SID: 161000827
• PubChem CID: 25220555

CALCULATED PROPERTIES

• Acid pKa: 15.408262
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8070685
• LogD (pH = 7.4): 1.8070685
• Log P: 1.8070685
• Molar Refractivity: 84.5608 cm^3
• Polarizability: 33.060604 Å^3
• Polar Surface Area: 59.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false