ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate

C17H24F3N2O5+ — CID 7176533

IUPACethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O5/c1-2-25-16(24)22-9-7-21(8-10-22)11-13(23)12-26-14-3-5-15(6-4-14)27-17(18,19)20/h3-6,13,23H,2,7-12H2,1H3/p+1/t13-/m0/s1
InChIKeyMPJMPFWQZBTNQB-ZDUSSCGKSA-O
MW393.38 g/mol
LogP0.68
Rot. Bonds7

About ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate

ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate (PubChem CID 7176533) has the molecular formula C17H24F3N2O5+ and a molecular weight of 393.38 g/mol. Its IUPAC name is ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
PubChem CID7176533
Molecular FormulaC17H24F3N2O5+
Molecular Weight393.38 g/mol
Exact Mass393.16
IUPAC Nameethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate
SMILESCCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc(OC(F)(F)F)cc2)CC1
InChIInChI=1S/C17H23F3N2O5/c1-2-25-16(24)22-9-7-21(8-10-22)11-13(23)12-26-14-3-5-15(6-4-14)27-17(18,19)20/h3-6,13,23H,2,7-12H2,1H3/p+1/t13-/m0/s1
InChIKeyMPJMPFWQZBTNQB-ZDUSSCGKSA-O
XLogP0.68
TPSA72.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate with MolForge

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Related Compounds

ethyl 4-[(2S)-3-(1,3-benzodioxol-5-yloxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6988340
ethyl 4-[(2R)-3-(4-chloro-3,5-dimethylphenoxy)-2-hydroxypropyl]piperazin-4-ium-1-carboxylate
CID 6981409
ethyl 4-[(2R)-2-hydroxy-3-(2,4,6-trimethylphenoxy)propyl]piperazin-4-ium-1-carboxylate
CID 6975006
[4-(2-hydroxy-3-phenoxypropyl)piperazin-4-ium-1-yl]-(4-methoxyphenyl)methanone chloride
CID 43834277
ethyl 4-[(2S)-2-hydroxy-3-(4-propan-2-ylphenoxy)propyl]piperazine-1-carboxylate
CID 1039038
1-(4-ethylphenoxy)-3-piperidin-1-ium-1-ylpropan-2-ol
CID 4743198
ethyl 4-[[4-(trifluoromethoxy)phenyl]carbamoyl]piperidine-1-carboxylate
CID 26289068
(2S)-1-(4-ethylphenoxy)-3-(4-methylpiperazine-1,4-diium-1-yl)propan-2-ol
CID 2046208
(2S)-1-(4-methylsulfonylpiperazin-1-ium-1-yl)-3-phenoxypropan-2-ol
CID 7361072
4-[(2S)-2-hydroxy-3-(4-propanoylphenoxy)propyl]-N,N-dimethylpiperazin-4-ium-1-sulfonamide
CID 2236079
(2R)-1-[4-(2-fluorophenyl)piperazin-1-ium-1-yl]-3-(4-methoxyphenoxy)propan-2-ol
CID 6960306
ethyl 4-[(2S)-3-(4-acetamidophenoxy)-2-hydroxypropyl]piperazine-1-carboxylate
CID 7126214

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate?
The IUPAC name of ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate (CID 7176533) is ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate.
What is the SMILES notation for ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate?
The canonical SMILES for ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate is CCOC(=O)N1CC[NH+](C[C@H](O)COc2ccc(OC(F)(F)F)cc2)CC1.
What is the InChIKey of ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate?
The InChIKey is MPJMPFWQZBTNQB-ZDUSSCGKSA-O. The full InChI is InChI=1S/C17H23F3N2O5/c1-2-25-16(24)22-9-7-21(8-10-22)11-13(23)12-26-14-3-5-15(6-4-14)27-17(18,19)20/h3-6,13,23H,2,7-12H2,1H3/p+1/t13-/m0/s1.
What are the key properties of ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate?
ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate has a molecular weight of 393.38 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2S)-2-hydroxy-3-[4-(trifluoromethoxy)phenoxy]propyl]piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7176533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).