ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate

C17H23FN2O3 — CID 629485

IUPACethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1
InChIInChI=1S/C17H23FN2O3/c1-3-5-16(21)13-6-7-15(14(18)12-13)19-8-10-20(11-9-19)17(22)23-4-2/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZOPRVVUWGDRNHV-UHFFFAOYSA-N
MW322.38 g/mol
LogP3.09
Rot. Bonds5

About ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate

ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate (PubChem CID 629485) has the molecular formula C17H23FN2O3 and a molecular weight of 322.38 g/mol. Its IUPAC name is ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate
PubChem CID629485
Molecular FormulaC17H23FN2O3
Molecular Weight322.38 g/mol
Exact Mass322.17
IUPAC Nameethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate
SMILESCCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1
InChIInChI=1S/C17H23FN2O3/c1-3-5-16(21)13-6-7-15(14(18)12-13)19-8-10-20(11-9-19)17(22)23-4-2/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyZOPRVVUWGDRNHV-UHFFFAOYSA-N
XLogP3.09
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate (CID 629485) is ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate is CCCC(=O)c1ccc(N2CCN(C(=O)OCC)CC2)c(F)c1.
What is the InChIKey of ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate?
The InChIKey is ZOPRVVUWGDRNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O3/c1-3-5-16(21)13-6-7-15(14(18)12-13)19-8-10-20(11-9-19)17(22)23-4-2/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate?
ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate has a molecular weight of 322.38 g/mol, XLogP of 3.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-butanoyl-2-fluorophenyl)piperazine-1-carboxylate is sourced from PubChem (CID 629485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).