ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate

C15H22FN3O2 — CID 115938867

IUPACethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
SMILESCCOC(=O)C(CC)(c1ccc(F)cn1)N1CCNCC1
InChIInChI=1S/C15H22FN3O2/c1-3-15(14(20)21-4-2,19-9-7-17-8-10-19)13-6-5-12(16)11-18-13/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyJPNNAEYEDYBBKW-UHFFFAOYSA-N
MW295.36 g/mol
LogP1.29
Rot. Bonds5

About ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate

ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate (PubChem CID 115938867) has the molecular formula C15H22FN3O2 and a molecular weight of 295.36 g/mol. Its IUPAC name is ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate.

Molecular Properties

Compound Nameethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
PubChem CID115938867
Molecular FormulaC15H22FN3O2
Molecular Weight295.36 g/mol
Exact Mass295.17
IUPAC Nameethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate
SMILESCCOC(=O)C(CC)(c1ccc(F)cn1)N1CCNCC1
InChIInChI=1S/C15H22FN3O2/c1-3-15(14(20)21-4-2,19-9-7-17-8-10-19)13-6-5-12(16)11-18-13/h5-6,11,17H,3-4,7-10H2,1-2H3
InChIKeyJPNNAEYEDYBBKW-UHFFFAOYSA-N
XLogP1.29
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.36
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-(4-bromophenyl)-2-piperazin-1-ylbutanoate
CID 61002494
ethyl 3-(4-fluorophenyl)-2-methyl-2-piperazin-1-ylpropanoate
CID 114832094
ethyl 3-(5-fluoro-2-pyridinyl)-3-hydroxy-2,2-dimethylpentanoate
CID 112586432
ethyl 2-(5-fluoro-2-pyridinyl)-2-(methylamino)propanoate
CID 83119923
ethyl 2-cyano-2-(5-fluoro-2-pyridinyl)propanoate
CID 104572268
ethyl 2-(cyclopropylamino)-2-(5-fluoro-2-pyridinyl)propanoate
CID 83120217
ethyl 2-(3-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002608
methyl 2-(4-methylphenyl)-2-piperazin-1-ylbutanoate
CID 61001766
ethyl 2-(2-fluorophenyl)-2-piperazin-1-ylpropanoate
CID 61002272
ethyl 2-methyl-2-piperazin-1-ylbutanoate
CID 61001895
ethyl 2-(4-bromophenyl)-2-piperazin-1-ylpropanoate
CID 61002025
ethyl 2,2-difluoro-3-(5-fluoro-2-pyridinyl)-3-oxopropanoate
CID 79713225

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate?
The IUPAC name of ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate (CID 115938867) is ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate.
What is the SMILES notation for ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate?
The canonical SMILES for ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate is CCOC(=O)C(CC)(c1ccc(F)cn1)N1CCNCC1.
What is the InChIKey of ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate?
The InChIKey is JPNNAEYEDYBBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FN3O2/c1-3-15(14(20)21-4-2,19-9-7-17-8-10-19)13-6-5-12(16)11-18-13/h5-6,11,17H,3-4,7-10H2,1-2H3.
What are the key properties of ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate?
ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate has a molecular weight of 295.36 g/mol, XLogP of 1.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5-fluoro-2-pyridinyl)-2-piperazin-1-ylbutanoate is sourced from PubChem (CID 115938867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).