ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate

C10H19N5O3 — CID 74049177

IUPACethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CNNC(=O)N2)CC1
InChIInChI=1S/C10H19N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)8-7-11-13-9(16)12-8/h8,11H,2-7H2,1H3,(H2,12,13,16)
InChIKeyWVHLHPRQHMKFIP-UHFFFAOYSA-N
MW257.29 g/mol
LogP-1.10
Rot. Bonds2

About ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate

ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate (PubChem CID 74049177) has the molecular formula C10H19N5O3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate
PubChem CID74049177
Molecular FormulaC10H19N5O3
Molecular Weight257.29 g/mol
Exact Mass257.15
IUPAC Nameethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(C2CNNC(=O)N2)CC1
InChIInChI=1S/C10H19N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)8-7-11-13-9(16)12-8/h8,11H,2-7H2,1H3,(H2,12,13,16)
InChIKeyWVHLHPRQHMKFIP-UHFFFAOYSA-N
XLogP-1.10
TPSA85.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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ethyl 4-(5-oxo-1,4-thiazepane-3-carbonyl)piperazine-1-carboxylate
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CID 750615
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ethyl 4-carbamoylpiperazine-1-carboxylate
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2-(4-ethoxycarbonylpiperazine-1-carbonyl)cyclopropane-1-carboxylic acid
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CID 114011837

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate?
The IUPAC name of ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate (CID 74049177) is ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate is CCOC(=O)N1CCN(C2CNNC(=O)N2)CC1.
What is the InChIKey of ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate?
The InChIKey is WVHLHPRQHMKFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19N5O3/c1-2-18-10(17)15-5-3-14(4-6-15)8-7-11-13-9(16)12-8/h8,11H,2-7H2,1H3,(H2,12,13,16).
What are the key properties of ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate?
ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-oxo-1,2,4-triazinan-5-yl)piperazine-1-carboxylate is sourced from PubChem (CID 74049177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).