dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate

C11H11F2NO5 — CID 155210458

IUPACdimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncccc1OC(F)F
InChIInChI=1S/C11H11F2NO5/c1-17-9(15)7(10(16)18-2)8-6(19-11(12)13)4-3-5-14-8/h3-5,7,11H,1-2H3
InChIKeyMQLXOKZIRMCVEZ-UHFFFAOYSA-N
MW275.21 g/mol
LogP1.11
Rot. Bonds5

About dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate

dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate (PubChem CID 155210458) has the molecular formula C11H11F2NO5 and a molecular weight of 275.21 g/mol. Its IUPAC name is dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate
PubChem CID155210458
Molecular FormulaC11H11F2NO5
Molecular Weight275.21 g/mol
Exact Mass275.06
IUPAC Namedimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC)c1ncccc1OC(F)F
InChIInChI=1S/C11H11F2NO5/c1-17-9(15)7(10(16)18-2)8-6(19-11(12)13)4-3-5-14-8/h3-5,7,11H,1-2H3
InChIKeyMQLXOKZIRMCVEZ-UHFFFAOYSA-N
XLogP1.11
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.21
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[[3-(difluoromethoxy)-2-pyridinyl]carbamoyl]benzoate
CID 56824300
3-(difluoromethoxy)-2-fluoropyridine
CID 74892042
methyl 2-[3-[2-cyano-3-(difluoromethoxy)phenoxy]-2-pyridinyl]acetate
CID 178170316
3-[3-(difluoromethoxy)-2-pyridinyl]propanoic acid
CID 175050735
methyl (2R)-3-[2-(difluoromethoxy)phenyl]-2-hydroxypropanoate
CID 131742808
methyl 2-(3-fluoro-2-pyridinyl)-3-hydroxypropanoate
CID 156875680
2-amino-2-(3-methoxy-2-pyridinyl)acetic acid
CID 55295273
1-[3-(difluoromethoxy)-2-pyridinyl]cyclopropane-1-carboxylic acid
CID 171833069
methyl 2-(3-hydroxy-2-pyridinyl)-2-nitrosoacetate
CID 90920727
[4-amino-2-(difluoromethoxy)phenyl]-pyridin-2-ylmethanone
CID 118802816
1-[2-(difluoromethoxy)phenyl]-2-pyridin-2-ylpropan-1-one
CID 66446206
methyl 2-[[2-(difluoromethoxy)phenyl]-hydroxymethyl]-3-methylbutanoate
CID 62395965

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate?
The IUPAC name of dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate (CID 155210458) is dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate.
What is the SMILES notation for dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate?
The canonical SMILES for dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate is COC(=O)C(C(=O)OC)c1ncccc1OC(F)F.
What is the InChIKey of dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate?
The InChIKey is MQLXOKZIRMCVEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11F2NO5/c1-17-9(15)7(10(16)18-2)8-6(19-11(12)13)4-3-5-14-8/h3-5,7,11H,1-2H3.
What are the key properties of dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate?
dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate has a molecular weight of 275.21 g/mol, XLogP of 1.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[3-(difluoromethoxy)-2-pyridinyl]propanedioate is sourced from PubChem (CID 155210458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).