tert-butyl (3R,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate

• ChemBase ID: 63604
• Molecular Formular: C9H17FN2O2
• Molecular Mass: 204.2418832
• Monoisotopic Mass: 204.12740601
• SMILES: N[C@H]1[C@@H](F)CN(C(=O)OC(C)(C)C)C1
• Canonical SMILES: F[C@H]1CN(C[C@H]1N)C(=O)OC(C)(C)C
• InChI: InChI=1S/C9H17FN2O2/c1-9(2,3)14-8(13)12-4-6(10)7(11)5-12/h6-7H,4-5,11H2,1-3H3/t6-,7+/m0/s1
• InChIKey: DXQXHFOCKKIWJL-NKWVEPMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1174020-30-4
• MDL Number: MFCD18071735
• PubChem SID: 162029343
• PubChem CID: 51071983

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.051969
• LogD (pH = 7.4): -0.36903894
• Log P: 0.44232973
• Molar Refractivity: 49.6099 cm^3
• Polarizability: 19.784765 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%