ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate

C17H24N2O5 — CID 84578541

IUPACethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C17H24N2O5/c1-3-24-17(23)19-8-6-18(7-9-19)16(22)12(2)10-13-4-5-14(20)15(21)11-13/h4-5,11-12,20-21H,3,6-10H2,1-2H3
InChIKeyRUCXEJLFONNKNZ-UHFFFAOYSA-N
MW336.39 g/mol
LogP1.58
Rot. Bonds4

About ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate

ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate (PubChem CID 84578541) has the molecular formula C17H24N2O5 and a molecular weight of 336.39 g/mol. Its IUPAC name is ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
PubChem CID84578541
Molecular FormulaC17H24N2O5
Molecular Weight336.39 g/mol
Exact Mass336.17
IUPAC Nameethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C(=O)C(C)Cc2ccc(O)c(O)c2)CC1
InChIInChI=1S/C17H24N2O5/c1-3-24-17(23)19-8-6-18(7-9-19)16(22)12(2)10-13-4-5-14(20)15(21)11-13/h4-5,11-12,20-21H,3,6-10H2,1-2H3
InChIKeyRUCXEJLFONNKNZ-UHFFFAOYSA-N
XLogP1.58
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.39
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

3-(3-hydroxy-4-methylphenyl)-2-methyl-1-piperidin-1-ylpropan-1-one
CID 66609867
ethyl 4-(3-amino-2-methylpropanoyl)piperazine-1-carboxylate
CID 62670367
ethyl (2R)-3-(3,4-dihydroxyphenyl)-2-hydroxypropanoate
CID 162882690
ethyl 3-[4-[1-[(2R)-3-(3-bromo-4-hydroxyphenyl)-2-methylpropanoyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 123962346
4-(3,4-dihydroxyphenyl)-3-methylbutan-2-one
CID 77410272
(2S)-2-amino-1-(azocan-1-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 61148033
3-(3,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)-2-methylpropan-1-one
CID 84575608
ethyl 4-[3-methyl-2-(4-propan-2-ylphenyl)butanoyl]piperazine-1-carboxylate
CID 110316802
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 61147960
ethyl 4-[(2S)-2-[(4-ethylphenyl)sulfonylamino]propanoyl]piperazine-1-carboxylate
CID 110348536
ethyl 3-(3,4-dihydroxyphenyl)-2-(prop-2-enoylamino)propanoate
CID 58271503
ethyl 4-[1-(4-aminophenyl)ethyl]piperazine-1-carboxylate
CID 107876844

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate (CID 84578541) is ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(C(=O)C(C)Cc2ccc(O)c(O)c2)CC1.
What is the InChIKey of ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
The InChIKey is RUCXEJLFONNKNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5/c1-3-24-17(23)19-8-6-18(7-9-19)16(22)12(2)10-13-4-5-14(20)15(21)11-13/h4-5,11-12,20-21H,3,6-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate?
ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate has a molecular weight of 336.39 g/mol, XLogP of 1.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(3,4-dihydroxyphenyl)-2-methylpropanoyl]piperazine-1-carboxylate is sourced from PubChem (CID 84578541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).