3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate

C15H22N2O4 — CID 170089575

IUPAC3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
SMILESCc1nc(C)c(COC(=O)CC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C15H22N2O4/c1-9-10(2)17-12(11(3)16-9)8-20-13(18)7-14(19)21-15(4,5)6/h7-8H2,1-6H3
InChIKeyIFKISUATGYPXPA-UHFFFAOYSA-N
MW294.35 g/mol
LogP2.18
Rot. Bonds4

About 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate

3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate (PubChem CID 170089575) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate.

Molecular Properties

Compound Name3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
PubChem CID170089575
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC Name3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate
SMILESCc1nc(C)c(COC(=O)CC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C15H22N2O4/c1-9-10(2)17-12(11(3)16-9)8-20-13(18)7-14(19)21-15(4,5)6/h7-8H2,1-6H3
InChIKeyIFKISUATGYPXPA-UHFFFAOYSA-N
XLogP2.18
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 52.18
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 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The IUPAC name of 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate (CID 170089575) is 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate.
What is the SMILES notation for 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The canonical SMILES for 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate is Cc1nc(C)c(COC(=O)CC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
The InChIKey is IFKISUATGYPXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-9-10(2)17-12(11(3)16-9)8-20-13(18)7-14(19)21-15(4,5)6/h7-8H2,1-6H3.
What are the key properties of 3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate?
3-O-tert-butyl 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate has a molecular weight of 294.35 g/mol, XLogP of 2.18, 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 1-O-[(3,5,6-trimethylpyrazin-2-yl)methyl] propanedioate is sourced from PubChem (CID 170089575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).