ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate

C11H18N2O5 — CID 19969538

IUPACethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)C(CC(C)C)N(O)C1=O
InChIInChI=1S/C11H18N2O5/c1-4-18-11(16)8-10(15)13(17)7(5-6(2)3)9(14)12-8/h6-8,17H,4-5H2,1-3H3,(H,12,14)
InChIKeyPXBCAYRQHUYPEB-UHFFFAOYSA-N
MW258.27 g/mol
LogP-0.32
Rot. Bonds4

About ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate

ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate (PubChem CID 19969538) has the molecular formula C11H18N2O5 and a molecular weight of 258.27 g/mol. Its IUPAC name is ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate
PubChem CID19969538
Molecular FormulaC11H18N2O5
Molecular Weight258.27 g/mol
Exact Mass258.12
IUPAC Nameethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate
SMILESCCOC(=O)C1NC(=O)C(CC(C)C)N(O)C1=O
InChIInChI=1S/C11H18N2O5/c1-4-18-11(16)8-10(15)13(17)7(5-6(2)3)9(14)12-8/h6-8,17H,4-5H2,1-3H3,(H,12,14)
InChIKeyPXBCAYRQHUYPEB-UHFFFAOYSA-N
XLogP-0.32
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.27
LogP ≤ 5-0.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}

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Related Compounds

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ethane;ethyl 4-(2-methylpropyl)-2-oxopyrrolidine-3-carboxylate;formic acid
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1,3-diethyl-6-(2-methylpropyl)piperazine-2,5-dione
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ethyl 2,2-dimethyl-4-oxo-1-propan-2-ylazetidine-3-carboxylate
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ethyl (1S,5R,6R)-2-oxo-3-azabicyclo[3.1.0]hexane-6-carboxylate
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CID 90371743
(3S,6S,9S,12S,15S)-1,7-dimethyl-3,6,9,12,15-pentakis(2-methylpropyl)-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
CID 25112188
ethyl 1-hydroxy-4-oxoazetidine-2-carboxylate
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CID 135039952

Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate?
The IUPAC name of ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate (CID 19969538) is ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate is CCOC(=O)C1NC(=O)C(CC(C)C)N(O)C1=O.
What is the InChIKey of ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate?
The InChIKey is PXBCAYRQHUYPEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O5/c1-4-18-11(16)8-10(15)13(17)7(5-6(2)3)9(14)12-8/h6-8,17H,4-5H2,1-3H3,(H,12,14).
What are the key properties of ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate?
ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate has a molecular weight of 258.27 g/mol, XLogP of -0.32, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-5-(2-methylpropyl)-3,6-dioxopiperazine-2-carboxylate is sourced from PubChem (CID 19969538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).