4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate

C19H24N2O6 — CID 134844424

IUPAC4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O6/c1-19(2,3)27-17(23)20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3
InChIKeyGBPASARXVADKMX-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.89
Rot. Bonds3

About 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate

4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate (PubChem CID 134844424) has the molecular formula C19H24N2O6 and a molecular weight of 376.41 g/mol. Its IUPAC name is 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate.

Molecular Properties

Compound Name4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
PubChem CID134844424
Molecular FormulaC19H24N2O6
Molecular Weight376.41 g/mol
Exact Mass376.16
IUPAC Name4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate
SMILESCOC(=O)C1=CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C19H24N2O6/c1-19(2,3)27-17(23)20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3
InChIKeyGBPASARXVADKMX-UHFFFAOYSA-N
XLogP2.89
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The IUPAC name of 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate (CID 134844424) is 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate.
What is the SMILES notation for 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The canonical SMILES for 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate is COC(=O)C1=CN(C(=O)OC(C)(C)C)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
The InChIKey is GBPASARXVADKMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O6/c1-19(2,3)27-17(23)20-10-11-21(15(12-20)16(22)25-4)18(24)26-13-14-8-6-5-7-9-14/h5-9,12H,10-11,13H2,1-4H3.
What are the key properties of 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate?
4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate has a molecular weight of 376.41 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-benzyl 1-O-tert-butyl 5-O-methyl 2,3-dihydropyrazine-1,4,5-tricarboxylate is sourced from PubChem (CID 134844424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).