methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

C12H17FO4 — CID 54177270

IUPACmethyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(F)=CC1C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3
InChIKeyOZGWSURBPANSIX-UHFFFAOYSA-N
MW244.26 g/mol
LogP1.85
Rot. Bonds4

About methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate

methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (PubChem CID 54177270) has the molecular formula C12H17FO4 and a molecular weight of 244.26 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
PubChem CID54177270
Molecular FormulaC12H17FO4
Molecular Weight244.26 g/mol
Exact Mass244.11
IUPAC Namemethyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate
SMILESCCOC(=O)C(F)=CC1C(C(=O)OC)C1(C)C
InChIInChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3
InChIKeyOZGWSURBPANSIX-UHFFFAOYSA-N
XLogP1.85
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.26
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The IUPAC name of methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate (CID 54177270) is methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate.
What is the SMILES notation for methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The canonical SMILES for methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is CCOC(=O)C(F)=CC1C(C(=O)OC)C1(C)C.
What is the InChIKey of methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
The InChIKey is OZGWSURBPANSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FO4/c1-5-17-10(14)8(13)6-7-9(11(15)16-4)12(7,2)3/h6-7,9H,5H2,1-4H3.
What are the key properties of methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate?
methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate has a molecular weight of 244.26 g/mol, XLogP of 1.85, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-2-fluoro-3-oxoprop-1-enyl)-2,2-dimethylcyclopropane-1-carboxylate is sourced from PubChem (CID 54177270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).