ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate

C17H16F2N2O5 — CID 58134649

IUPACethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OCC21CCOC1
InChIInChI=1S/C17H16F2N2O5/c1-2-25-16(23)8-5-21-13-9(14(8)22)12(20)10(18)11(19)15(13)26-7-17(21)3-4-24-6-17/h5H,2-4,6-7,20H2,1H3
InChIKeyPSXABEKLVXTEEM-UHFFFAOYSA-N
MW366.32 g/mol
LogP1.55
Rot. Bonds2

About ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate

ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate (PubChem CID 58134649) has the molecular formula C17H16F2N2O5 and a molecular weight of 366.32 g/mol. Its IUPAC name is ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate.

Molecular Properties

Compound Nameethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate
PubChem CID58134649
Molecular FormulaC17H16F2N2O5
Molecular Weight366.32 g/mol
Exact Mass366.10
IUPAC Nameethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate
SMILESCCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OCC21CCOC1
InChIInChI=1S/C17H16F2N2O5/c1-2-25-16(23)8-5-21-13-9(14(8)22)12(20)10(18)11(19)15(13)26-7-17(21)3-4-24-6-17/h5H,2-4,6-7,20H2,1H3
InChIKeyPSXABEKLVXTEEM-UHFFFAOYSA-N
XLogP1.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate?
The IUPAC name of ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate (CID 58134649) is ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate.
What is the SMILES notation for ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate?
The canonical SMILES for ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate is CCOC(=O)c1cn2c3c(c(F)c(F)c(N)c3c1=O)OCC21CCOC1.
What is the InChIKey of ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate?
The InChIKey is PSXABEKLVXTEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N2O5/c1-2-25-16(23)8-5-21-13-9(14(8)22)12(20)10(18)11(19)15(13)26-7-17(21)3-4-24-6-17/h5H,2-4,6-7,20H2,1H3.
What are the key properties of ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate?
ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate has a molecular weight of 366.32 g/mol, XLogP of 1.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-amino-6,7-difluoro-10-oxospiro[4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-2,3'-oxolane]-11-carboxylate is sourced from PubChem (CID 58134649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).