ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate

C15H20FN3O3 — CID 2654273

IUPACethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20)
InChIKeyBFYGZMKTIKJLCO-UHFFFAOYSA-N
MW309.34 g/mol
LogP1.54
Rot. Bonds4

About ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate

ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate (PubChem CID 2654273) has the molecular formula C15H20FN3O3 and a molecular weight of 309.34 g/mol. Its IUPAC name is ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
PubChem CID2654273
Molecular FormulaC15H20FN3O3
Molecular Weight309.34 g/mol
Exact Mass309.15
IUPAC Nameethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1
InChIInChI=1S/C15H20FN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20)
InChIKeyBFYGZMKTIKJLCO-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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Related Compounds

N-(3-fluorophenyl)-2-[4-(4-methylbenzoyl)piperazin-1-yl]acetamide
CID 17449744
N-(3-fluorophenyl)-2-[4-(2-methylpropanoyl)piperazin-1-yl]acetamide
CID 27855792
4-[2-(3-fluoroanilino)-2-oxoethyl]-N-phenylpiperazine-1-carboxamide
CID 17397265
N-(3-fluorophenyl)-2-[4-[2-(4-methylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 9020277
2-[4-[(E)-but-2-enoyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020095
N-(3-fluorophenyl)-2-(4-prop-2-enylpiperazin-1-yl)acetamide
CID 8711083
2-[4-[2-(4-ethylphenoxy)acetyl]piperazin-1-yl]-N-(3-fluorophenyl)acetamide
CID 9020191
N-(3-fluorophenyl)-2-[4-[2-(4-methylpiperidin-1-yl)acetyl]piperazin-1-yl]acetamide
CID 8558075
N-(3-fluorophenyl)-2-[4-(3-methylbut-2-enyl)piperazin-1-yl]acetamide
CID 8690682
N-(3-fluorophenyl)-2-[4-[(2-methylphenyl)carbamothioyl]piperazin-1-yl]acetamide
CID 9214347
N-(3-fluorophenyl)-2-[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]acetamide
CID 9020103
2-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-N-(3-fluorophenyl)acetamide
CID 43252639

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate (CID 2654273) is ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(CC(=O)Nc2cccc(F)c2)CC1.
What is the InChIKey of ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
The InChIKey is BFYGZMKTIKJLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FN3O3/c1-2-22-15(21)19-8-6-18(7-9-19)11-14(20)17-13-5-3-4-12(16)10-13/h3-5,10H,2,6-9,11H2,1H3,(H,17,20).
What are the key properties of ethyl 4-[2-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate?
ethyl 4-[2-(3-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-(3-fluoroanilino)-2-oxoethyl]piperazine-1-carboxylate is sourced from PubChem (CID 2654273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).