3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate

C17H19NO5 — CID 166147386

IUPAC3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C2=C=CC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H19NO5/c1-5-22-15(20)12-9-14(19)18(11-7-6-8-11)10-13(12)16(21)23-17(2,3)4/h6,9-10H,5,7H2,1-4H3
InChIKeyYGXWGNPSOOLTBN-UHFFFAOYSA-N
MW317.34 g/mol
LogP2.38
Rot. Bonds4

About 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate

3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate (PubChem CID 166147386) has the molecular formula C17H19NO5 and a molecular weight of 317.34 g/mol. Its IUPAC name is 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate
PubChem CID166147386
Molecular FormulaC17H19NO5
Molecular Weight317.34 g/mol
Exact Mass317.13
IUPAC Name3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate
SMILESCCOC(=O)c1cc(=O)n(C2=C=CC2)cc1C(=O)OC(C)(C)C
InChIInChI=1S/C17H19NO5/c1-5-22-15(20)12-9-14(19)18(11-7-6-8-11)10-13(12)16(21)23-17(2,3)4/h6,9-10H,5,7H2,1-4H3
InChIKeyYGXWGNPSOOLTBN-UHFFFAOYSA-N
XLogP2.38
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate (CID 166147386) is 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate is CCOC(=O)c1cc(=O)n(C2=C=CC2)cc1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate?
The InChIKey is YGXWGNPSOOLTBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO5/c1-5-22-15(20)12-9-14(19)18(11-7-6-8-11)10-13(12)16(21)23-17(2,3)4/h6,9-10H,5,7H2,1-4H3.
What are the key properties of 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate?
3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate has a molecular weight of 317.34 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 4-O-ethyl 1-cyclobuta-1,2-dien-1-yl-6-oxopyridine-3,4-dicarboxylate is sourced from PubChem (CID 166147386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).