1-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-3-yl}piperidine-3-carboxylic acid

• ChemBase ID: 63780
• Molecular Formular: C25H28N2O4
• Molecular Mass: 420.50082
• Monoisotopic Mass: 420.20490739
• SMILES: O=C(N1CCC(N2CCCC(C(=O)O)C2)C1)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OC(=O)C1CCCN(C1)C1CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H28N2O4/c28-24(29)17-6-5-12-26(14-17)18-11-13-27(15-18)25(30)31-16-23-21-9-3-1-7-19(21)20-8-2-4-10-22(20)23/h1-4,7-10,17-18,23H,5-6,11-16H2,(H,28,29)
• InChIKey: VWTJKXUNEWVTKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-3-yl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidin-3-yl}piperidine-3-carboxylic acid
• Synonyms: 1-(1-(((9H-Fluoren-9-yl)methoxy)carbonyl)pyrrolidin-3-yl)-piperidine-3-carboxylic acid

Database IDs

• CAS Number: 1313738-82-7
• MDL Number: MFCD19443948
• PubChem SID: 162029519
• PubChem CID: 66521707

CALCULATED PROPERTIES

• Acid pKa: 3.2846773
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6876435
• LogD (pH = 7.4): 0.67656815
• Log P: 0.68876785
• Molar Refractivity: 117.7089 cm^3
• Polarizability: 46.957428 Å^3
• Polar Surface Area: 70.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%