ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate

C18H25FN2O3 — CID 883191

IUPACethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate
SMILESCCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C
InChIInChI=1S/C18H25FN2O3/c1-4-6-17(22)14-12-15(19)16(11-13(14)3)20-7-9-21(10-8-20)18(23)24-5-2/h11-12H,4-10H2,1-3H3
InChIKeyAUAZFCHKRGVFTE-UHFFFAOYSA-N
MW336.41 g/mol
LogP3.40
Rot. Bonds5

About ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate

ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate (PubChem CID 883191) has the molecular formula C18H25FN2O3 and a molecular weight of 336.41 g/mol. Its IUPAC name is ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate
PubChem CID883191
Molecular FormulaC18H25FN2O3
Molecular Weight336.41 g/mol
Exact Mass336.18
IUPAC Nameethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate
SMILESCCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C
InChIInChI=1S/C18H25FN2O3/c1-4-6-17(22)14-12-15(19)16(11-13(14)3)20-7-9-21(10-8-20)18(23)24-5-2/h11-12H,4-10H2,1-3H3
InChIKeyAUAZFCHKRGVFTE-UHFFFAOYSA-N
XLogP3.40
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.41
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[4-(2-bromobenzoyl)piperazin-1-yl]-5-fluoro-2-methylphenyl]butan-1-one
CID 1339605
1-[4-(4-ethylpiperazin-1-yl)-5-fluoro-2-methylphenyl]propan-1-one
CID 975939
ethyl 4-[4-[(1S)-1-aminoethyl]-2-fluorophenyl]piperazine-1-carboxylate
CID 107877088
ethyl 4-[2-fluoro-4-[(1S)-1-hydroxyethyl]phenyl]piperazine-1-carboxylate
CID 107877221
ethyl 4-(4-cyano-2-fluorophenyl)piperazine-1-carboxylate
CID 6486814
4-(4-ethoxycarbonylpiperazin-1-yl)-2-methylbenzoic acid
CID 107877072
4-amino-3-(4-ethoxycarbonylpiperazin-1-yl)benzoic acid
CID 107877589
ethyl 4-(3,6-dichloropyridazin-4-yl)piperazine-1-carboxylate
CID 114011878
1-[5-fluoro-4-[4-(4-fluorobenzoyl)piperazin-1-yl]-2-methylphenyl]ethanone
CID 1037110
1-[4-(2-fluoro-4-propanoylphenyl)piperazin-1-yl]butan-1-one
CID 673155
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359
1-(5-fluoro-2-methyl-4-piperidin-1-ylphenyl)ethanone
CID 775594

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate (CID 883191) is ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate is CCCC(=O)c1cc(F)c(N2CCN(C(=O)OCC)CC2)cc1C.
What is the InChIKey of ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate?
The InChIKey is AUAZFCHKRGVFTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25FN2O3/c1-4-6-17(22)14-12-15(19)16(11-13(14)3)20-7-9-21(10-8-20)18(23)24-5-2/h11-12H,4-10H2,1-3H3.
What are the key properties of ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate?
ethyl 4-(4-butanoyl-2-fluoro-5-methylphenyl)piperazine-1-carboxylate has a molecular weight of 336.41 g/mol, XLogP of 3.40, 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-fluoro-5-methylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 883191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).