ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate

C13H13FO5 — CID 117423972

IUPACethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)F)cc2c1OCO2
InChIInChI=1S/C13H13FO5/c1-3-17-13(16)11(15)9-4-8(7(2)14)5-10-12(9)19-6-18-10/h4-5,7H,3,6H2,1-2H3
InChIKeyQCWWUCALEQTUJC-UHFFFAOYSA-N
MW268.24 g/mol
LogP2.19
Rot. Bonds4

About ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate

ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate (PubChem CID 117423972) has the molecular formula C13H13FO5 and a molecular weight of 268.24 g/mol. Its IUPAC name is ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
PubChem CID117423972
Molecular FormulaC13H13FO5
Molecular Weight268.24 g/mol
Exact Mass268.07
IUPAC Nameethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate
SMILESCCOC(=O)C(=O)c1cc(C(C)F)cc2c1OCO2
InChIInChI=1S/C13H13FO5/c1-3-17-13(16)11(15)9-4-8(7(2)14)5-10-12(9)19-6-18-10/h4-5,7H,3,6H2,1-2H3
InChIKeyQCWWUCALEQTUJC-UHFFFAOYSA-N
XLogP2.19
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.24
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-(methylamino)ethanone
CID 84701165
3-amino-3-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]propanoic acid
CID 117390641
ethyl 2-(7-chloro-6-methoxy-1,3-benzodioxol-5-yl)-2-oxoacetate
CID 117462242
2-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]-2-oxoacetic acid
CID 117361782
2-amino-1-[6-(difluoromethyl)-1,3-benzodioxol-4-yl]propan-1-one
CID 84703739
O-[2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]ethyl]hydroxylamine
CID 117326465
4-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]butanoic acid
CID 117388533
ethyl 2-oxo-2-(7-propan-2-yl-2,3-dihydro-1,4-benzodioxin-6-yl)acetate
CID 117445951
[6-(2-ethoxy-2-oxoacetyl)-1,3-benzodioxol-5-yl] 2,2-dimethylpropanoate
CID 131846213
ethyl 2-(6-chloro-4H-1,3-benzodioxin-8-yl)-2-oxoacetate
CID 117429556
2-[1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropyl]acetic acid
CID 117419408
1-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]cyclopropan-1-ol
CID 117321549

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate?
The IUPAC name of ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate (CID 117423972) is ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate?
The canonical SMILES for ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate is CCOC(=O)C(=O)c1cc(C(C)F)cc2c1OCO2.
What is the InChIKey of ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate?
The InChIKey is QCWWUCALEQTUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO5/c1-3-17-13(16)11(15)9-4-8(7(2)14)5-10-12(9)19-6-18-10/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate?
ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate has a molecular weight of 268.24 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(1-fluoroethyl)-1,3-benzodioxol-4-yl]-2-oxoacetate is sourced from PubChem (CID 117423972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).