methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

C11H14FNO4 — CID 101482132

IUPACmethyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C(F)[C@@H]2C[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H14FNO4/c1-11(2)6-4-8(17-9(11)14)13(5-7(6)12)10(15)16-3/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1
InChIKeyCJAWQSLJBKJQFE-POYBYMJQSA-N
MW243.23 g/mol
LogP1.79
Rot. Bonds

About methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate

methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (PubChem CID 101482132) has the molecular formula C11H14FNO4 and a molecular weight of 243.23 g/mol. Its IUPAC name is methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
PubChem CID101482132
Molecular FormulaC11H14FNO4
Molecular Weight243.23 g/mol
Exact Mass243.09
IUPAC Namemethyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate
SMILESCOC(=O)N1C=C(F)[C@@H]2C[C@H]1OC(=O)C2(C)C
InChIInChI=1S/C11H14FNO4/c1-11(2)6-4-8(17-9(11)14)13(5-7(6)12)10(15)16-3/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1
InChIKeyCJAWQSLJBKJQFE-POYBYMJQSA-N
XLogP1.79
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 ≤ 51.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl (1R,5R)-6-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 (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The IUPAC name of methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate (CID 101482132) is methyl (1R,5R)-6-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 (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The canonical SMILES for methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is COC(=O)N1C=C(F)[C@@H]2C[C@H]1OC(=O)C2(C)C.
What is the InChIKey of methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
The InChIKey is CJAWQSLJBKJQFE-POYBYMJQSA-N. The full InChI is InChI=1S/C11H14FNO4/c1-11(2)6-4-8(17-9(11)14)13(5-7(6)12)10(15)16-3/h5-6,8H,4H2,1-3H3/t6-,8+/m0/s1.
What are the key properties of methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate?
methyl (1R,5R)-6-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 1.79, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5R)-6-fluoro-4,4-dimethyl-3-oxo-2-oxa-8-azabicyclo[3.3.1]non-6-ene-8-carboxylate is sourced from PubChem (CID 101482132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).