ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

C11H15F2NO3 — CID 50994113

IUPACethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C11H15F2NO3/c1-2-16-9(15)8-7-10(17-14-8)3-5-11(12,13)6-4-10/h2-7H2,1H3
InChIKeyIROBMAHMMXRMDW-UHFFFAOYSA-N
MW247.24 g/mol
LogP2.27
Rot. Bonds2

About ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate

ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (PubChem CID 50994113) has the molecular formula C11H15F2NO3 and a molecular weight of 247.24 g/mol. Its IUPAC name is ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
PubChem CID50994113
Molecular FormulaC11H15F2NO3
Molecular Weight247.24 g/mol
Exact Mass247.10
IUPAC Nameethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate
SMILESCCOC(=O)C1=NOC2(CCC(F)(F)CC2)C1
InChIInChI=1S/C11H15F2NO3/c1-2-16-9(15)8-7-10(17-14-8)3-5-11(12,13)6-4-10/h2-7H2,1H3
InChIKeyIROBMAHMMXRMDW-UHFFFAOYSA-N
XLogP2.27
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.24
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The IUPAC name of ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate (CID 50994113) is ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate.
What is the SMILES notation for ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The canonical SMILES for ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is CCOC(=O)C1=NOC2(CCC(F)(F)CC2)C1.
What is the InChIKey of ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
The InChIKey is IROBMAHMMXRMDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F2NO3/c1-2-16-9(15)8-7-10(17-14-8)3-5-11(12,13)6-4-10/h2-7H2,1H3.
What are the key properties of ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate?
ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate has a molecular weight of 247.24 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8,8-difluoro-1-oxa-2-azaspiro[4.5]dec-2-ene-3-carboxylate is sourced from PubChem (CID 50994113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).