methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate

C11H8F2O5 — CID 82665423

IUPACmethyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8F2O5/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8/h2-4H,5H2,1H3
InChIKeyRVTIZPYFSXWWLI-UHFFFAOYSA-N
MW258.18 g/mol
LogP1.75
Rot. Bonds3

About methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate

methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate (PubChem CID 82665423) has the molecular formula C11H8F2O5 and a molecular weight of 258.18 g/mol. Its IUPAC name is methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
PubChem CID82665423
Molecular FormulaC11H8F2O5
Molecular Weight258.18 g/mol
Exact Mass258.03
IUPAC Namemethyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate
SMILESCOC(=O)CC(=O)c1cccc2c1OC(F)(F)O2
InChIInChI=1S/C11H8F2O5/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8/h2-4H,5H2,1H3
InChIKeyRVTIZPYFSXWWLI-UHFFFAOYSA-N
XLogP1.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.18
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3R)-3-amino-3-(2,2-difluoro-1,3-benzodioxol-4-yl)propanoate;hydrochloride
CID 171249009
methyl 2-[(3S)-6-[(2,2-difluoro-1,3-benzodioxol-4-yl)methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetate
CID 169306921
methyl 4-(bromomethyl)-2,2-difluoro-1,3-benzodioxole-5-carboxylate
CID 18989164
9-(2,2-difluoro-1,3-benzodioxole-4-carbonyl)-4-methoxy-2-methyl-2,9-diazaspiro[5.5]undecan-1-one
CID 171907209
(2,2-difluoro-1,3-benzodioxol-4-yl)methylcarbamic acid
CID 174208615
methyl 3-(2,3-dichlorophenyl)-3-oxopropanoate
CID 19088196
N'-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]-N-methylacetohydrazide
CID 171823645
methyl 3-(2-iodophenyl)-3-oxopropanoate
CID 2759370
(2,2-difluoro-1,3-benzodioxol-4-yl)methanol
CID 11074155
methyl (2E)-2-[2-[[(E)-4-(2,2-difluoro-1,3-benzodioxol-4-yl)but-3-yn-2-ylideneamino]oxymethyl]phenyl]-2-methoxyiminoacetate
CID 162385222
N-(2,2-difluoro-1,3-benzodioxol-4-yl)-2,2,2-trifluoroacetamide
CID 121234944
methyl 2,2-difluoro-6-iodo-1,3-benzodioxole-4-carboxylate
CID 162609009

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate?
The IUPAC name of methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate (CID 82665423) is methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate?
The canonical SMILES for methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate is COC(=O)CC(=O)c1cccc2c1OC(F)(F)O2.
What is the InChIKey of methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate?
The InChIKey is RVTIZPYFSXWWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8F2O5/c1-16-9(15)5-7(14)6-3-2-4-8-10(6)18-11(12,13)17-8/h2-4H,5H2,1H3.
What are the key properties of methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate?
methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate has a molecular weight of 258.18 g/mol, XLogP of 1.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-oxopropanoate is sourced from PubChem (CID 82665423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).