tert-butyl (3R,4S)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

• ChemBase ID: 37516
• Molecular Formular: C16H22FNO3
• Molecular Mass: 295.3491832
• Monoisotopic Mass: 295.15837179
• SMILES: C1[C@H]([C@@H](CN1C(=O)OC(C)(C)C)CO)c1cc(ccc1)F
• Canonical SMILES: OC[C@@H]1CN(C[C@H]1c1cccc(c1)F)C(=O)OC(C)(C)C
• InChI: InChI=1S/C16H22FNO3/c1-16(2,3)21-15(20)18-8-12(10-19)14(9-18)11-5-4-6-13(17)7-11/h4-7,12,14,19H,8-10H2,1-3H3/t12-,14-/m0/s1
• InChIKey: PFQATTVCUBACQW-JSGCOSHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3R,4S)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3R,4S)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3R,4S)-3-(3-fluorophenyl)-4-(hydroxymethyl)pyrrolidine-1-carboxylate

Database IDs

• MDL Number: MFCD12028185
• PubChem SID: 161000823
• PubChem CID: 25220551

CALCULATED PROPERTIES

• Acid pKa: 15.40826
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1074417
• LogD (pH = 7.4): 2.1074417
• Log P: 2.1074417
• Molar Refractivity: 78.314 cm^3
• Polarizability: 30.227789 Å^3
• Polar Surface Area: 49.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false