ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate

C17H16N2O4 — CID 139237019

IUPACethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccco3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H16N2O4/c1-2-21-17(20)15-13(18)12-9-5-3-6-10(9)14(19-16(12)23-15)11-7-4-8-22-11/h4,7-8H,2-3,5-6,18H2,1H3
InChIKeyULOXTHDZHNVFDK-UHFFFAOYSA-N
MW312.33 g/mol
LogP3.34
Rot. Bonds3

About ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate

ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate (PubChem CID 139237019) has the molecular formula C17H16N2O4 and a molecular weight of 312.33 g/mol. Its IUPAC name is ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
PubChem CID139237019
Molecular FormulaC17H16N2O4
Molecular Weight312.33 g/mol
Exact Mass312.11
IUPAC Nameethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate
SMILESCCOC(=O)c1oc2nc(-c3ccco3)c3c(c2c1N)CCC3
InChIInChI=1S/C17H16N2O4/c1-2-21-17(20)15-13(18)12-9-5-3-6-10(9)14(19-16(12)23-15)11-7-4-8-22-11/h4,7-8H,2-3,5-6,18H2,1H3
InChIKeyULOXTHDZHNVFDK-UHFFFAOYSA-N
XLogP3.34
TPSA91.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.33
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The IUPAC name of ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate (CID 139237019) is ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate.
What is the SMILES notation for ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The canonical SMILES for ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate is CCOC(=O)c1oc2nc(-c3ccco3)c3c(c2c1N)CCC3.
What is the InChIKey of ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
The InChIKey is ULOXTHDZHNVFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4/c1-2-21-17(20)15-13(18)12-9-5-3-6-10(9)14(19-16(12)23-15)11-7-4-8-22-11/h4,7-8H,2-3,5-6,18H2,1H3.
What are the key properties of ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate?
ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate has a molecular weight of 312.33 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-8-(furan-2-yl)-5-oxa-7-azatricyclo[7.3.0.02,6]dodeca-1(9),2(6),3,7-tetraene-4-carboxylate is sourced from PubChem (CID 139237019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).