(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid

• ChemBase ID: 39154
• Molecular Formular: C20H17NO4
• Molecular Mass: 335.35328
• Monoisotopic Mass: 335.11575803
• SMILES: C1=C[C@H](N(C1)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C=CCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H17NO4/c22-19(23)18-10-5-11-21(18)20(24)25-12-17-15-8-3-1-6-13(15)14-7-2-4-9-16(14)17/h1-10,17-18H,11-12H2,(H,22,23)/t18-/m0/s1
• InChIKey: OALUMAMYGOBVTF-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2,5-dihydro-1H-pyrrole-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]-2,5-dihydropyrrole-2-carboxylic acid
• Synonyms: Fmoc-3,4-dehydro-L-proline

Database IDs

• CAS Number: 135837-63-7
• MDL Number: MFCD00151940
• PubChem SID: 161002461
• PubChem CID: 11863691

CALCULATED PROPERTIES

• Acid pKa: 3.6594708
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4299208
• LogD (pH = 7.4): -0.053473987
• Log P: 3.267876
• Molar Refractivity: 93.0748 cm^3
• Polarizability: 36.707687 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false