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

C20H17F4NO2 — CID 145453123

IUPACbenzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C20H17F4NO2/c1-13-11-25(19(26)27-12-14-5-3-2-4-6-14)18(17(13)20(22,23)24)15-7-9-16(21)10-8-15/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1
InChIKeyVLVKPBWAHKQUCH-ROUUACIJSA-N
MW379.35 g/mol
LogP5.25
Rot. Bonds3

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

benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453123) has the molecular formula C20H17F4NO2 and a molecular weight of 379.35 g/mol. Its IUPAC name is benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453123
Molecular FormulaC20H17F4NO2
Molecular Weight379.35 g/mol
Exact Mass379.12
IUPAC Namebenzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F
InChIInChI=1S/C20H17F4NO2/c1-13-11-25(19(26)27-12-14-5-3-2-4-6-14)18(17(13)20(22,23)24)15-7-9-16(21)10-8-15/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1
InChIKeyVLVKPBWAHKQUCH-ROUUACIJSA-N
XLogP5.25
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.35
LogP ≤ 55.25
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 benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453123) is benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2ccc(F)cc2)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is VLVKPBWAHKQUCH-ROUUACIJSA-N. The full InChI is InChI=1S/C20H17F4NO2/c1-13-11-25(19(26)27-12-14-5-3-2-4-6-14)18(17(13)20(22,23)24)15-7-9-16(21)10-8-15/h2-10,17-18H,1,11-12H2/t17-,18-/m0/s1.
What are the key properties of benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 379.35 g/mol, XLogP of 5.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-2-(4-fluorophenyl)-4-methylidene-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).