(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

• ChemBase ID: 276965
• Molecular Formular: C20H19NO5
• Molecular Mass: 353.36856
• Monoisotopic Mass: 353.12632271
• SMILES: N1([C@H](C(=O)O)CC(C1)O)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC1CN([C@@H](C1)C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H19NO5/c22-12-9-18(19(23)24)21(10-12)20(25)26-11-17-15-7-3-1-5-13(15)14-6-2-4-8-16(14)17/h1-8,12,17-18,22H,9-11H2,(H,23,24)/t12?,18-/m0/s1
• InChIKey: GOUUPUICWUFXPM-ZJFPTPTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid
• Synonyms: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-4-hydroxypyrrolidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD00065654
• PubChem SID: 164332875
• PubChem CID: 14178818

CALCULATED PROPERTIES

• Acid pKa: 3.658763
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.33164647
• LogD (pH = 7.4): -1.1513342
• Log P: 2.170285
• Molar Refractivity: 93.5841 cm^3
• Polarizability: 37.572865 Å^3
• Polar Surface Area: 87.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 2.932

Product Information

• Purity: 95%