ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate

C16H18N2O7 — CID 155275458

IUPACethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate
SMILESCCOC(=O)OCOC(=O)c1c(C(=O)N2CCNCC2)c2ccc1o2
InChIInChI=1S/C16H18N2O7/c1-2-22-16(21)24-9-23-15(20)13-11-4-3-10(25-11)12(13)14(19)18-7-5-17-6-8-18/h3-4,17H,2,5-9H2,1H3
InChIKeyCLWYAKAJSYTCES-UHFFFAOYSA-N
MW350.33 g/mol
LogP1.20
Rot. Bonds5

About ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate

ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate (PubChem CID 155275458) has the molecular formula C16H18N2O7 and a molecular weight of 350.33 g/mol. Its IUPAC name is ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate.

Molecular Properties

Compound Nameethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate
PubChem CID155275458
Molecular FormulaC16H18N2O7
Molecular Weight350.33 g/mol
Exact Mass350.11
IUPAC Nameethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate
SMILESCCOC(=O)OCOC(=O)c1c(C(=O)N2CCNCC2)c2ccc1o2
InChIInChI=1S/C16H18N2O7/c1-2-22-16(21)24-9-23-15(20)13-11-4-3-10(25-11)12(13)14(19)18-7-5-17-6-8-18/h3-4,17H,2,5-9H2,1H3
InChIKeyCLWYAKAJSYTCES-UHFFFAOYSA-N
XLogP1.20
TPSA107.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate?
The IUPAC name of ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate (CID 155275458) is ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate.
What is the SMILES notation for ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate?
The canonical SMILES for ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate is CCOC(=O)OCOC(=O)c1c(C(=O)N2CCNCC2)c2ccc1o2.
What is the InChIKey of ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate?
The InChIKey is CLWYAKAJSYTCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O7/c1-2-22-16(21)24-9-23-15(20)13-11-4-3-10(25-11)12(13)14(19)18-7-5-17-6-8-18/h3-4,17H,2,5-9H2,1H3.
What are the key properties of ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate?
ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate has a molecular weight of 350.33 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethoxycarbonyloxymethyl 3-(piperazine-1-carbonyl)-7-oxabicyclo[2.2.1]hepta-1,3,5-triene-2-carboxylate is sourced from PubChem (CID 155275458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).