diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate

C15H18FNO6 — CID 175554752

IUPACdiethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)cnc1C(=O)OC)C(=O)OCC
InChIInChI=1S/C15H18FNO6/c1-4-22-13(18)11(14(19)23-5-2)7-9-6-10(16)8-17-12(9)15(20)21-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyZRFKVQDPTARCBT-UHFFFAOYSA-N
MW327.31 g/mol
LogP1.29
Rot. Bonds7

About diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate

diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate (PubChem CID 175554752) has the molecular formula C15H18FNO6 and a molecular weight of 327.31 g/mol. Its IUPAC name is diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate
PubChem CID175554752
Molecular FormulaC15H18FNO6
Molecular Weight327.31 g/mol
Exact Mass327.11
IUPAC Namediethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate
SMILESCCOC(=O)C(Cc1cc(F)cnc1C(=O)OC)C(=O)OCC
InChIInChI=1S/C15H18FNO6/c1-4-22-13(18)11(14(19)23-5-2)7-9-6-10(16)8-17-12(9)15(20)21-3/h6,8,11H,4-5,7H2,1-3H3
InChIKeyZRFKVQDPTARCBT-UHFFFAOYSA-N
XLogP1.29
TPSA91.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.31
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

methyl 3-chloro-5-fluoropyridine-2-carboxylate
CID 46311235
diethyl 2-[(4,6-dichloro-3-pyridinyl)methyl]propanedioate
CID 116519757
diethyl 2-[(5-chloro-2-fluorophenyl)methyl]propanedioate
CID 15707363
methyl 5-(1-cyano-2-ethoxy-2-oxoethyl)-3-ethylsulfanylpyridine-2-carboxylate
CID 134466850
ethyl 2-(2-amino-5-fluoro-3-pyridinyl)acetate;hydrobromide
CID 66789137
1-O-ethyl 3-O-fluoro 2-[(2,5-dibromo-3-pyridinyl)methyl]propanedioate
CID 145019296
3-ethyl-5-fluoro-2-methylpyridine
CID 118913219
ethyl 5-amino-3-fluoropyridine-2-carboxylate
CID 119005075
ethyl 3,5-diethylpyridine-2-carboxylate
CID 67884033
methyl 5-amino-1-(3,5-difluorophenyl)-2-ethylimidazole-4-carboxylate
CID 103544272
methyl 5-(aminomethyl)-3-fluoropyridine-2-carboxylate
CID 117275720
methyl 5-(difluoromethyl)-3-fluoropyridine-2-carboxylate
CID 130096508

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate?
The IUPAC name of diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate (CID 175554752) is diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate?
The canonical SMILES for diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate is CCOC(=O)C(Cc1cc(F)cnc1C(=O)OC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate?
The InChIKey is ZRFKVQDPTARCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO6/c1-4-22-13(18)11(14(19)23-5-2)7-9-6-10(16)8-17-12(9)15(20)21-3/h6,8,11H,4-5,7H2,1-3H3.
What are the key properties of diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate?
diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate has a molecular weight of 327.31 g/mol, XLogP of 1.29, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(5-fluoro-2-methoxycarbonyl-3-pyridinyl)methyl]propanedioate is sourced from PubChem (CID 175554752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).