9H-fluoren-9-ylmethyl 3-hydroxypiperidine-1-carboxylate

• ChemBase ID: 52571
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1CCC(CN1C(=O)OCC1c2c(c3c1cccc3)cccc2)O
• Canonical SMILES: OC1CCCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO3/c22-14-6-5-11-21(12-14)20(23)24-13-19-17-9-3-1-7-15(17)16-8-2-4-10-18(16)19/h1-4,7-10,14,19,22H,5-6,11-13H2
• InChIKey: UPMBUSIITKEKOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9H-fluoren-9-ylmethyl 3-hydroxypiperidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-hydroxypiperidine-1-carboxylate
• Synonyms: (9H-Fluoren-9-yl)methyl 3-hydroxypiperidine-1-carboxylate

Database IDs

• CAS Number: 1072502-05-6
• MDL Number: MFCD04974368
• PubChem SID: 162057334
• PubChem CID: 46835692

CALCULATED PROPERTIES

• Acid pKa: 14.861921
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.997708
• LogD (pH = 7.4): 2.997708
• Log P: 2.997708
• Molar Refractivity: 92.3988 cm^3
• Polarizability: 37.073208 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%