2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]acetic acid

• ChemBase ID: 799435
• Molecular Formular: C6H11NO4
• Molecular Mass: 161.15584
• Monoisotopic Mass: 161.06880784
• SMILES: C(C(=O)O)N1C[C@@H]([C@H](C1)O)O
• Canonical SMILES: OC(=O)CN1C[C@@H]([C@H](C1)O)O
• InChI: InChI=1S/C6H11NO4/c8-4-1-7(2-5(4)9)3-6(10)11/h4-5,8-9H,1-3H2,(H,10,11)/t4-,5-/m0/s1
• InChIKey: ZTSJVMLPGHDICI-WHFBIAKZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]acetic acid
• IUPAC Traditional name: [(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]acetic acid
• Synonyms: 2-((3S,4S)-3,4-dihydroxypyrrolidin-1-yl)acetic acid

CALCULATED PROPERTIES

• Acid pKa: 2.7972329
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.436723
• LogD (pH = 7.4): -4.6268272
• Log P: -4.436003
• Molar Refractivity: 36.0287 cm^3
• Polarizability: 14.494345 Å^3
• Polar Surface Area: 81.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%