ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate

C14H13NO4 — CID 59985885

IUPACethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(O)COc2cccc3[nH]cc1c23
InChIInChI=1S/C14H13NO4/c1-2-18-14(17)13-8-6-15-9-4-3-5-11(12(8)9)19-7-10(13)16/h3-6,15-16H,2,7H2,1H3
InChIKeyXQVQJMMVNMHRID-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.39
Rot. Bonds2

About ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate

ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate (PubChem CID 59985885) has the molecular formula C14H13NO4 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate.

Molecular Properties

Compound Nameethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
PubChem CID59985885
Molecular FormulaC14H13NO4
Molecular Weight259.26 g/mol
Exact Mass259.08
IUPAC Nameethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate
SMILESCCOC(=O)C1=C(O)COc2cccc3[nH]cc1c23
InChIInChI=1S/C14H13NO4/c1-2-18-14(17)13-8-6-15-9-4-3-5-11(12(8)9)19-7-10(13)16/h3-6,15-16H,2,7H2,1H3
InChIKeyXQVQJMMVNMHRID-UHFFFAOYSA-N
XLogP2.39
TPSA71.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate?
The IUPAC name of ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate (CID 59985885) is ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate.
What is the SMILES notation for ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate?
The canonical SMILES for ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate is CCOC(=O)C1=C(O)COc2cccc3[nH]cc1c23.
What is the InChIKey of ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate?
The InChIKey is XQVQJMMVNMHRID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO4/c1-2-18-14(17)13-8-6-15-9-4-3-5-11(12(8)9)19-7-10(13)16/h3-6,15-16H,2,7H2,1H3.
What are the key properties of ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate?
ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate has a molecular weight of 259.26 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-hydroxy-9-oxa-3-azatricyclo[6.4.1.04,13]trideca-1,4(13),5,7,11-pentaene-12-carboxylate is sourced from PubChem (CID 59985885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).