(9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 799568
• Molecular Formular: C20H22N2O3
• Molecular Mass: 338.40028
• Monoisotopic Mass: 338.16304257
• SMILES: N1(CC(CC1)(CO)N)C(=O)OCC1c2ccccc2c2ccccc12
• Canonical SMILES: OCC1(N)CCN(C1)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H22N2O3/c21-20(13-23)9-10-22(12-20)19(24)25-11-18-16-7-3-1-5-14(16)15-6-2-4-8-17(15)18/h1-8,18,23H,9-13,21H2
• InChIKey: XESJENMGMSHOCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: 9H-fluoren-9-ylmethyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: (9H-fluoren-9-yl)methyl 3-amino-3-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• CAS Number: 951625-98-2

CALCULATED PROPERTIES

• Acid pKa: 14.740907
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.3128014
• LogD (pH = 7.4): -0.04309793
• Log P: 1.6071304
• Molar Refractivity: 95.5936 cm^3
• Polarizability: 38.59713 Å^3
• Polar Surface Area: 75.79 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%