tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate

• ChemBase ID: 802888
• Molecular Formular: C9H17FN2O2
• Molecular Mass: 204.2418832
• Monoisotopic Mass: 204.12740601
• SMILES: N(C(=O)OC(C)(C)C)C1CNCC1F
• Canonical SMILES: FC1CNCC1NC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-7-5-11-4-6(7)10/h6-7,11H,4-5H2,1-3H3,(H,12,13)
• InChIKey: BZSDDSIFAGBZLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-fluoropyrrolidin-3-yl)carbamate
• Synonyms: CARBAMIC ACID, (4-FLUORO-3-PYRROLIDINYL)-, 1,1-DIMETHYLETHYL ESTER

Database IDs

• CAS Number: 213388-72-8

CALCULATED PROPERTIES

• Acid pKa: 13.209819
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.2746375
• LogD (pH = 7.4): -0.6761585
• Log P: 0.6512341
• Molar Refractivity: 49.4878 cm^3
• Polarizability: 19.784765 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%