diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate

C21H24F2N2O6 — CID 159674340

IUPACdiethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1F.CCOC(=O)Cc1ncccc1F
InChIInChI=1S/C12H14FNO4.C9H10FNO2/c1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8/h5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3
InChIKeyMUKDHJAUOLTVSF-UHFFFAOYSA-N
MW438.43 g/mol
LogP2.76
Rot. Bonds8

About diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate

diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate (PubChem CID 159674340) has the molecular formula C21H24F2N2O6 and a molecular weight of 438.43 g/mol. Its IUPAC name is diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate.

Molecular Properties

Compound Namediethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate
PubChem CID159674340
Molecular FormulaC21H24F2N2O6
Molecular Weight438.43 g/mol
Exact Mass438.16
IUPAC Namediethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate
SMILESCCOC(=O)C(C(=O)OCC)c1ncccc1F.CCOC(=O)Cc1ncccc1F
InChIInChI=1S/C12H14FNO4.C9H10FNO2/c1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8/h5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3
InChIKeyMUKDHJAUOLTVSF-UHFFFAOYSA-N
XLogP2.76
TPSA104.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-(difluoromethyl)-3-pyridinyl]acetate
CID 134663371
ethyl 2-(3-fluoro-4-methyl-2-pyridinyl)acetate
CID 133096616
1-(3-fluoro-2-pyridinyl)propan-2-one
CID 63198717
diethyl 2-(3-nitro-2-pyridinyl)propanedioate
CID 13147345
ethyl 2-[4-(difluoromethyl)-3-fluoro-2-pyridinyl]acetate
CID 133090947
ethyl 2-[2-(difluoromethyl)-3-fluoro-4-pyridinyl]acetate
CID 133091163
ethyl 2-[3-fluoro-4-(trifluoromethyl)-2-pyridinyl]acetate
CID 171028667
ethyl 2-(3-sulfamoyl-2-pyridinyl)acetate
CID 141212885
ethyl 3-fluoropyridine-2-carboxylate
CID 46311381
2-(3-fluoro-2-pyridinyl)pentanoic acid
CID 104571993
ethyl 2-(5-amino-3-fluoro-2-pyridinyl)acetate
CID 133096784
ethyl 2-quinolin-8-ylacetate
CID 52562898

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate?
The IUPAC name of diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate (CID 159674340) is diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate.
What is the SMILES notation for diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate?
The canonical SMILES for diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate is CCOC(=O)C(C(=O)OCC)c1ncccc1F.CCOC(=O)Cc1ncccc1F.
What is the InChIKey of diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate?
The InChIKey is MUKDHJAUOLTVSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14FNO4.C9H10FNO2/c1-3-17-11(15)9(12(16)18-4-2)10-8(13)6-5-7-14-10;1-2-13-9(12)6-8-7(10)4-3-5-11-8/h5-7,9H,3-4H2,1-2H3;3-5H,2,6H2,1H3.
What are the key properties of diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate?
diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate has a molecular weight of 438.43 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-fluoro-2-pyridinyl)propanedioate;ethyl 2-(3-fluoro-2-pyridinyl)acetate is sourced from PubChem (CID 159674340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).