ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate

C15H20FN3O3 — CID 931206

IUPACethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-22-15(21)19-9-7-18(8-10-19)11-14(20)17-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3,(H,17,20)
InChIKeyJVVOVNIIDBZSJC-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.54
Rot. Bonds4

About ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 931206) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID931206
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-22-15(21)19-9-7-18(8-10-19)11-14(20)17-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3,(H,17,20)
InChIKeyJVVOVNIIDBZSJC-UHFFFAOYSA-N
XLogP1.54
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 931206) is ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2ccc(F)cc2)CC1.
What is the InChIKey of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is JVVOVNIIDBZSJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-2-22-15(21)19-9-7-18(8-10-19)11-14(20)17-13-5-3-12(16)4-6-13/h3-6H,2,7-11H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate has a molecular weight of 309.34 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(4-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 931206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).