1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

C14H22N2O4 — CID 58174294

IUPAC1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCOCOC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)13(18)5-10-6-16-11(7-15-10)12(17)8-20-9-19-4/h6-7,12,17H,5,8-9H2,1-4H3/t12-/m1/s1
InChIKeySLZGCRZVDJFZBJ-GFCCVEGCSA-N
MW282.34 g/mol
LogP1.29
Rot. Bonds7

About 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one

1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (PubChem CID 58174294) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
PubChem CID58174294
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one
SMILESCOCOC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1
InChIInChI=1S/C14H22N2O4/c1-14(2,3)13(18)5-10-6-16-11(7-15-10)12(17)8-20-9-19-4/h6-7,12,17H,5,8-9H2,1-4H3/t12-/m1/s1
InChIKeySLZGCRZVDJFZBJ-GFCCVEGCSA-N
XLogP1.29
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The IUPAC name of 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one (CID 58174294) is 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is COCOC[C@@H](O)c1cnc(CC(=O)C(C)(C)C)cn1.
What is the InChIKey of 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
The InChIKey is SLZGCRZVDJFZBJ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H22N2O4/c1-14(2,3)13(18)5-10-6-16-11(7-15-10)12(17)8-20-9-19-4/h6-7,12,17H,5,8-9H2,1-4H3/t12-/m1/s1.
What are the key properties of 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one?
1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one has a molecular weight of 282.34 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(1S)-1-hydroxy-2-(methoxymethoxy)ethyl]pyrazin-2-yl]-3,3-dimethylbutan-2-one is sourced from PubChem (CID 58174294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).