[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate

C18H23N3O4 — CID 155624552

IUPAC[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate
SMILESCc1nc(-c2onc(C)c2CN)ccc1OOC(=O)C1CCCCC1
InChIInChI=1S/C18H23N3O4/c1-11-14(10-19)17(23-21-11)15-8-9-16(12(2)20-15)24-25-18(22)13-6-4-3-5-7-13/h8-9,13H,3-7,10,19H2,1-2H3
InChIKeyRAGRZWXZBGIQBW-UHFFFAOYSA-N
MW345.40 g/mol
LogP3.23
Rot. Bonds5

About [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate

[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate (PubChem CID 155624552) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate.

Molecular Properties

Compound Name[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate
PubChem CID155624552
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate
SMILESCc1nc(-c2onc(C)c2CN)ccc1OOC(=O)C1CCCCC1
InChIInChI=1S/C18H23N3O4/c1-11-14(10-19)17(23-21-11)15-8-9-16(12(2)20-15)24-25-18(22)13-6-4-3-5-7-13/h8-9,13H,3-7,10,19H2,1-2H3
InChIKeyRAGRZWXZBGIQBW-UHFFFAOYSA-N
XLogP3.23
TPSA100.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate?
The IUPAC name of [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate (CID 155624552) is [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate.
What is the SMILES notation for [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate?
The canonical SMILES for [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate is Cc1nc(-c2onc(C)c2CN)ccc1OOC(=O)C1CCCCC1.
What is the InChIKey of [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate?
The InChIKey is RAGRZWXZBGIQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-11-14(10-19)17(23-21-11)15-8-9-16(12(2)20-15)24-25-18(22)13-6-4-3-5-7-13/h8-9,13H,3-7,10,19H2,1-2H3.
What are the key properties of [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate?
[6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate has a molecular weight of 345.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[4-(aminomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl] cyclohexanecarboperoxoate is sourced from PubChem (CID 155624552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).