tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 94115
• Molecular Formular: C9H16FNO2
• Molecular Mass: 189.2272432
• Monoisotopic Mass: 189.11650698
• SMILES: N1(C[C@H](CC1)F)C(=O)OC(C)(C)C
• Canonical SMILES: F[C@H]1CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H16FNO2/c1-9(2,3)13-8(12)11-5-4-7(10)6-11/h7H,4-6H2,1-3H3/t7-/m0/s1
• InChIKey: SUECTKVSIDXQQE-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate
• IUPAC Traditional name: tert-butyl (3S)-3-fluoropyrrolidine-1-carboxylate
• Synonyms: tert-Butyl (3S)-3-fluoropyrrolidine-1-carboxylate; (3S)-3-Fluoropyrrolidine, N-BOC protected; (S)-1-Boc-3-Fluoropyrrolidine

Database IDs

• CAS Number: 479253-00-4
• MDL Number: MFCD04114064
• PubChem SID: 162080770
• PubChem CID: 18453464

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.2395062
• LogD (pH = 7.4): 1.2395062
• Log P: 1.2395062
• Molar Refractivity: 46.8553 cm^3
• Polarizability: 18.256605 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95+%; 97%