ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C12H21F3N2O3 — CID 82768968

IUPACethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-2-20-11(19)7-10(18)8-16-3-5-17(6-4-16)9-12(13,14)15/h10,18H,2-9H2,1H3
InChIKeyWQADENGAOQAKCG-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.48
Rot. Bonds6

About ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 82768968) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID82768968
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Nameethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)CC(O)CN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-2-20-11(19)7-10(18)8-16-3-5-17(6-4-16)9-12(13,14)15/h10,18H,2-9H2,1H3
InChIKeyWQADENGAOQAKCG-UHFFFAOYSA-N
XLogP0.48
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(azocan-1-yl)-3-hydroxybutanoate
CID 82777815
ethyl 4-(4-carbamoylpiperidin-1-yl)-3-hydroxybutanoate
CID 82775103
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
CID 78964972
ethyl 3-hydroxy-4-(4-phenylpiperazin-1-yl)butanoate
CID 82771388
methyl 2-amino-3-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]propanoate
CID 55141166
4-(4-ethoxycarbonylpiperazin-1-yl)-3-hydroxybutanoic acid
CID 114011847
ethyl 3-hydroxy-4-(5-oxo-1,4-diazepan-1-yl)butanoate
CID 82768810
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054024
ethyl 3-hydroxy-4-(3-hydroxypiperidin-1-yl)butanoate
CID 82769218
ethyl 3-hydroxy-4-[3-methyl-3-(methylcarbamoyl)pyrrolidin-1-yl]butanoate
CID 106318945
ethyl 4-(3-ethylpiperidin-1-yl)-3-hydroxybutanoate
CID 82778322
ethyl 3-hydroxy-4-(2,2,2-trifluoroethylamino)butanoate
CID 103235295

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 82768968) is ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is CCOC(=O)CC(O)CN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is WQADENGAOQAKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-2-20-11(19)7-10(18)8-16-3-5-17(6-4-16)9-12(13,14)15/h10,18H,2-9H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 298.31 g/mol, XLogP of 0.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 82768968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).