3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate

C17H23NO6 — CID 166147631

IUPAC3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-5-23-15(21)12-8-14(20)18(10-6-11(19)7-10)9-13(12)16(22)24-17(2,3)4/h8-11,19H,5-7H2,1-4H3
InChIKeyFCKGTZWRESIUCJ-UHFFFAOYSA-N
MW337.37 g/mol
LogP1.68
Rot. Bonds4

About 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate (PubChem CID 166147631) has the molecular formula C17H23NO6 and a molecular weight of 337.37 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
PubChem CID166147631
Molecular FormulaC17H23NO6
Molecular Weight337.37 g/mol
Exact Mass337.15
IUPAC Name3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H23NO6/c1-5-23-15(21)12-8-14(20)18(10-6-11(19)7-10)9-13(12)16(22)24-17(2,3)4/h8-11,19H,5-7H2,1-4H3
InChIKeyFCKGTZWRESIUCJ-UHFFFAOYSA-N
XLogP1.68
TPSA94.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.37
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate (CID 166147631) is 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate is CCOC(=O)c1cc(=O)n(C2CC(O)C2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
The InChIKey is FCKGTZWRESIUCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO6/c1-5-23-15(21)12-8-14(20)18(10-6-11(19)7-10)9-13(12)16(22)24-17(2,3)4/h8-11,19H,5-7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate has a molecular weight of 337.37 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl 1-(3-hydroxycyclobutyl)-6-oxopyridine-3,4-dicarboxylate is sourced from PubChem (CID 166147631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).