1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate

C21H30N2O5 — CID 132559511

IUPAC1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate
SMILESCCCN1c2ccccc2N(C(=O)OC(C)(C)C)C(=O)C1(CC)C(=O)OCC
InChIInChI=1S/C21H30N2O5/c1-7-14-22-15-12-10-11-13-16(15)23(19(26)28-20(4,5)6)17(24)21(22,8-2)18(25)27-9-3/h10-13H,7-9,14H2,1-6H3
InChIKeyHYDUXMMYKNHTSL-UHFFFAOYSA-N
MW390.48 g/mol
LogP3.90
Rot. Bonds5

About 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate (PubChem CID 132559511) has the molecular formula C21H30N2O5 and a molecular weight of 390.48 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate
PubChem CID132559511
Molecular FormulaC21H30N2O5
Molecular Weight390.48 g/mol
Exact Mass390.22
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate
SMILESCCCN1c2ccccc2N(C(=O)OC(C)(C)C)C(=O)C1(CC)C(=O)OCC
InChIInChI=1S/C21H30N2O5/c1-7-14-22-15-12-10-11-13-16(15)23(19(26)28-20(4,5)6)17(24)21(22,8-2)18(25)27-9-3/h10-13H,7-9,14H2,1-6H3
InChIKeyHYDUXMMYKNHTSL-UHFFFAOYSA-N
XLogP3.90
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.48
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate (CID 132559511) is 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate is CCCN1c2ccccc2N(C(=O)OC(C)(C)C)C(=O)C1(CC)C(=O)OCC.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate?
The InChIKey is HYDUXMMYKNHTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O5/c1-7-14-22-15-12-10-11-13-16(15)23(19(26)28-20(4,5)6)17(24)21(22,8-2)18(25)27-9-3/h10-13H,7-9,14H2,1-6H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate has a molecular weight of 390.48 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-ethyl-2-oxo-4-propylquinoxaline-1,3-dicarboxylate is sourced from PubChem (CID 132559511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).