ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

C15H18FNO3 — CID 105360291

IUPACethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(CC)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-15(10-5-7-11(16)8-6-10)9-12(18)17-13(15)14(19)20-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyJPUUKVRMLDTPJZ-UHFFFAOYSA-N
MW279.31 g/mol
LogP1.93
Rot. Bonds4

About ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate

ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (PubChem CID 105360291) has the molecular formula C15H18FNO3 and a molecular weight of 279.31 g/mol. Its IUPAC name is ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
PubChem CID105360291
Molecular FormulaC15H18FNO3
Molecular Weight279.31 g/mol
Exact Mass279.13
IUPAC Nameethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)CC1(CC)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO3/c1-3-15(10-5-7-11(16)8-6-10)9-12(18)17-13(15)14(19)20-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,17,18)
InChIKeyJPUUKVRMLDTPJZ-UHFFFAOYSA-N
XLogP1.93
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The IUPAC name of ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate (CID 105360291) is ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is CCOC(=O)C1NC(=O)CC1(CC)c1ccc(F)cc1.
What is the InChIKey of ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
The InChIKey is JPUUKVRMLDTPJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO3/c1-3-15(10-5-7-11(16)8-6-10)9-12(18)17-13(15)14(19)20-4-2/h5-8,13H,3-4,9H2,1-2H3,(H,17,18).
What are the key properties of ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate?
ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate has a molecular weight of 279.31 g/mol, XLogP of 1.93, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-3-(4-fluorophenyl)-5-oxopyrrolidine-2-carboxylate is sourced from PubChem (CID 105360291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).