methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C11H14FNO4 — CID 135041573

IUPACmethyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=CC2C(F)C1OC(=O)C2(C)C
InChIInChI=1S/C11H14FNO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3
InChIKeyMDSBMBALSDTNAG-UHFFFAOYSA-N
MW243.23 g/mol
LogP1.45
Rot. Bonds

About methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 135041573) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID135041573
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Namemethyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=CC2C(F)C1OC(=O)C2(C)C
InChIInChI=1S/C11H14FNO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3
InChIKeyMDSBMBALSDTNAG-UHFFFAOYSA-N
XLogP1.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.23
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 135041573) is methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.
What is the SMILES notation for methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=CC2C(F)C1OC(=O)C2(C)C.
What is the InChIKey of methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is MDSBMBALSDTNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-11(2)6-4-5-13(10(15)16-3)8(7(6)12)17-9(11)14/h4-8H,1-3H3.
What are the key properties of methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate has a molecular weight of 243.23 g/mol, XLogP of 1.45, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 135041573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).