ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

C14H12BrF4NO3 — CID 121433163

IUPACethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(c2cc(Br)ccc2F)NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12BrF4NO3/c1-2-23-12(22)13(8-5-7(15)3-4-9(8)16)10(14(17,18)19)6-11(21)20-13/h3-5,10H,2,6H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyIVTGSRPRUGKXLI-ZWNOBZJWSA-N
MW398.15 g/mol
LogP3.05
Rot. Bonds3

About ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate

ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (PubChem CID 121433163) has the molecular formula C14H12BrF4NO3 and a molecular weight of 398.15 g/mol. Its IUPAC name is ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
PubChem CID121433163
Molecular FormulaC14H12BrF4NO3
Molecular Weight398.15 g/mol
Exact Mass396.99
IUPAC Nameethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate
SMILESCCOC(=O)[C@]1(c2cc(Br)ccc2F)NC(=O)C[C@H]1C(F)(F)F
InChIInChI=1S/C14H12BrF4NO3/c1-2-23-12(22)13(8-5-7(15)3-4-9(8)16)10(14(17,18)19)6-11(21)20-13/h3-5,10H,2,6H2,1H3,(H,20,21)/t10-,13-/m1/s1
InChIKeyIVTGSRPRUGKXLI-ZWNOBZJWSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.15
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The IUPAC name of ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate (CID 121433163) is ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is CCOC(=O)[C@]1(c2cc(Br)ccc2F)NC(=O)C[C@H]1C(F)(F)F.
What is the InChIKey of ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
The InChIKey is IVTGSRPRUGKXLI-ZWNOBZJWSA-N. The full InChI is InChI=1S/C14H12BrF4NO3/c1-2-23-12(22)13(8-5-7(15)3-4-9(8)16)10(14(17,18)19)6-11(21)20-13/h3-5,10H,2,6H2,1H3,(H,20,21)/t10-,13-/m1/s1.
What are the key properties of ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate?
ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate has a molecular weight of 398.15 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3R)-2-(5-bromo-2-fluorophenyl)-5-oxo-3-(trifluoromethyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 121433163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).