tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate

C18H28N4O5 — CID 146251951

IUPACtert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1c[nH]c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H28N4O5/c1-5-26-14(23)7-6-13-12-19-16(24)15(20-13)21-8-10-22(11-9-21)17(25)27-18(2,3)4/h12H,5-11H2,1-4H3,(H,19,24)
InChIKeyZBXMTDSCUQGTEF-UHFFFAOYSA-N
MW380.45 g/mol
LogP1.32
Rot. Bonds5

About tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate

tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate (PubChem CID 146251951) has the molecular formula C18H28N4O5 and a molecular weight of 380.45 g/mol. Its IUPAC name is tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate
PubChem CID146251951
Molecular FormulaC18H28N4O5
Molecular Weight380.45 g/mol
Exact Mass380.21
IUPAC Nametert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate
SMILESCCOC(=O)CCc1c[nH]c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1
InChIInChI=1S/C18H28N4O5/c1-5-26-14(23)7-6-13-12-19-16(24)15(20-13)21-8-10-22(11-9-21)17(25)27-18(2,3)4/h12H,5-11H2,1-4H3,(H,19,24)
InChIKeyZBXMTDSCUQGTEF-UHFFFAOYSA-N
XLogP1.32
TPSA104.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.45
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate
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tert-butyl 4-(6-ethoxycarbonyl-2-methyl-3-pyridinyl)piperazine-1-carboxylate;ethane
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tert-butyl 4-[(3-ethoxy-3-oxopropyl)carbamoyl]piperazine-1-carboxylate
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tert-butyl 4-(3-chloro-6,7-dimethylquinoxalin-2-yl)piperazine-1-carboxylate
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diethyl 4-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]methyl]pyridine-2,6-dicarboxylate
CID 67475269

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate (CID 146251951) is tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate is CCOC(=O)CCc1c[nH]c(=O)c(N2CCN(C(=O)OC(C)(C)C)CC2)n1.
What is the InChIKey of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate?
The InChIKey is ZBXMTDSCUQGTEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O5/c1-5-26-14(23)7-6-13-12-19-16(24)15(20-13)21-8-10-22(11-9-21)17(25)27-18(2,3)4/h12H,5-11H2,1-4H3,(H,19,24).
What are the key properties of tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate?
tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate has a molecular weight of 380.45 g/mol, XLogP of 1.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[5-(3-ethoxy-3-oxopropyl)-2-oxo-1H-pyrazin-3-yl]piperazine-1-carboxylate is sourced from PubChem (CID 146251951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).