methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

C12H10FNO4 — CID 164679180

IUPACmethyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCOC(=O)C1(F)C(=O)N2CCOc3cccc1c32
InChIInChI=1S/C12H10FNO4/c1-17-11(16)12(13)7-3-2-4-8-9(7)14(10(12)15)5-6-18-8/h2-4H,5-6H2,1H3
InChIKeyMWWCPHDHTHARBP-UHFFFAOYSA-N
MW251.21 g/mol
LogP0.76
Rot. Bonds1

About methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate

methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (PubChem CID 164679180) has the molecular formula C12H10FNO4 and a molecular weight of 251.21 g/mol. Its IUPAC name is methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
PubChem CID164679180
Molecular FormulaC12H10FNO4
Molecular Weight251.21 g/mol
Exact Mass251.06
IUPAC Namemethyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate
SMILESCOC(=O)C1(F)C(=O)N2CCOc3cccc1c32
InChIInChI=1S/C12H10FNO4/c1-17-11(16)12(13)7-3-2-4-8-9(7)14(10(12)15)5-6-18-8/h2-4H,5-6H2,1H3
InChIKeyMWWCPHDHTHARBP-UHFFFAOYSA-N
XLogP0.76
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.21
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The IUPAC name of methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate (CID 164679180) is methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate.
What is the SMILES notation for methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The canonical SMILES for methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is COC(=O)C1(F)C(=O)N2CCOc3cccc1c32.
What is the InChIKey of methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
The InChIKey is MWWCPHDHTHARBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO4/c1-17-11(16)12(13)7-3-2-4-8-9(7)14(10(12)15)5-6-18-8/h2-4H,5-6H2,1H3.
What are the key properties of methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate?
methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate has a molecular weight of 251.21 g/mol, XLogP of 0.76, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-fluoro-2-oxo-9-oxa-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7-triene-3-carboxylate is sourced from PubChem (CID 164679180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).