3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate

C18H23FN2O5 — CID 58936501

IUPAC3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1nc(OC(C)(C)C)c(F)cc1C#N
InChIInChI=1S/C18H23FN2O5/c1-17(2,3)25-14-11(19)8-10(9-20)13(21-14)12(15(22)24-7)16(23)26-18(4,5)6/h8,12H,1-7H3
InChIKeyNBECKXZAQNDDLL-UHFFFAOYSA-N
MW366.39 g/mol
LogP2.87
Rot. Bonds4

About 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate

3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate (PubChem CID 58936501) has the molecular formula C18H23FN2O5 and a molecular weight of 366.39 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate
PubChem CID58936501
Molecular FormulaC18H23FN2O5
Molecular Weight366.39 g/mol
Exact Mass366.16
IUPAC Name3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate
SMILESCOC(=O)C(C(=O)OC(C)(C)C)c1nc(OC(C)(C)C)c(F)cc1C#N
InChIInChI=1S/C18H23FN2O5/c1-17(2,3)25-14-11(19)8-10(9-20)13(21-14)12(15(22)24-7)16(23)26-18(4,5)6/h8,12H,1-7H3
InChIKeyNBECKXZAQNDDLL-UHFFFAOYSA-N
XLogP2.87
TPSA98.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate (CID 58936501) is 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate is COC(=O)C(C(=O)OC(C)(C)C)c1nc(OC(C)(C)C)c(F)cc1C#N.
What is the InChIKey of 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate?
The InChIKey is NBECKXZAQNDDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN2O5/c1-17(2,3)25-14-11(19)8-10(9-20)13(21-14)12(15(22)24-7)16(23)26-18(4,5)6/h8,12H,1-7H3.
What are the key properties of 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate?
3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate has a molecular weight of 366.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 1-O-methyl 2-[3-cyano-5-fluoro-6-[(2-methylpropan-2-yl)oxy]-2-pyridinyl]propanedioate is sourced from PubChem (CID 58936501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).