tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C17H19F4NO2 — CID 145453122

IUPACtert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F4NO2/c1-10-9-22(15(23)24-16(2,3)4)14(13(10)17(19,20)21)11-5-7-12(18)8-6-11/h5-8,13-14H,1,9H2,2-4H3/t13-,14-/m0/s1
InChIKeyGNUYEWDVHSXELG-KBPBESRZSA-N
MW345.34 g/mol
LogP4.85
Rot. Bonds1

About tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate

tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453122) has the molecular formula C17H19F4NO2 and a molecular weight of 345.34 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453122
Molecular FormulaC17H19F4NO2
Molecular Weight345.34 g/mol
Exact Mass345.14
IUPAC Nametert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C17H19F4NO2/c1-10-9-22(15(23)24-16(2,3)4)14(13(10)17(19,20)21)11-5-7-12(18)8-6-11/h5-8,13-14H,1,9H2,2-4H3/t13-,14-/m0/s1
InChIKeyGNUYEWDVHSXELG-KBPBESRZSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.34
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453122) is tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F.
What is the InChIKey of tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is GNUYEWDVHSXELG-KBPBESRZSA-N. The full InChI is InChI=1S/C17H19F4NO2/c1-10-9-22(15(23)24-16(2,3)4)14(13(10)17(19,20)21)11-5-7-12(18)8-6-11/h5-8,13-14H,1,9H2,2-4H3/t13-,14-/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 345.34 g/mol, XLogP of 4.85, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).