tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate

• ChemBase ID: 804697
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C(=O)([C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C)N1CC(CC1)O
• Canonical SMILES: OC1CCN(C1)C(=O)[C@H](c1ccc(cc1)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C17H24N2O5/c1-17(2,3)24-16(23)18-14(11-4-6-12(20)7-5-11)15(22)19-9-8-13(21)10-19/h4-7,13-14,20-21H,8-10H2,1-3H3,(H,18,23)/t13?,14-/m0/s1
• InChIKey: MVDZMTJSANPZTI-KZUDCZAMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
• IUPAC Traditional name: tert-butyl N-[(1S)-1-(4-hydroxyphenyl)-2-(3-hydroxypyrrolidin-1-yl)-2-oxoethyl]carbamate
• Synonyms: (S,S)-2-N-BOC-AMINO-2-(4-HYDROXY-PHENYL)-1-(3-HYDROXY-PYRROLIDIN-1-YL)-ETHANONE

CALCULATED PROPERTIES

• Acid pKa: 9.476876
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.87594974
• LogD (pH = 7.4): 0.8723933
• Log P: 0.8759953
• Molar Refractivity: 87.6897 cm^3
• Polarizability: 34.24416 Å^3
• Polar Surface Area: 99.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%