[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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Related Compounds

trans-(1S,3S)-3-[[6-[4-(bromomethyl)-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155144157
[5-(5-cyclohexyloxy-6-methyl-2-pyridinyl)-3-methyl-1,2-oxazol-4-yl]methyl N-(cyclobutylmethyl)-N-methylcarbamate
CID 167131334
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[methyl(phenylmethoxycarbonyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 151212977
3-[[2-methyl-6-[3-methyl-4-(oxan-2-yloxymethyl)-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165056
trans-(1S,3S)-3-[[2-methyl-6-[3-methyl-4-[[(2-oxo-2-propan-2-yloxyethyl)amino]methyl]-1,2-oxazol-5-yl]-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155153718
1-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]-1-phosphoniabicyclo[2.1.1]hexane-4-carboxylic acid
CID 155422920
trans-(1S,3S)-3-[[6-(4-formyl-3-methyl-1,2-oxazol-5-yl)-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155165065
trans-(1S,3S)-3-[[6-[4-[(benzylsulfinylamino)methyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 155678006
cis-(1R,5S)-2-[[5-[5-[(1S,3S)-3-carboxycyclohexyl]oxy-6-methyl-2-pyridinyl]-4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-1,2-oxazol-3-yl]methyl]-5-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-(trifluoromethyl)-3-pyridinyl]oxy]cyclohexane-1-carboxylic acid
CID 166992231
cis-methyl (1S,2S)-2-[[2-methyl-6-[3-methyl-4-(phenylmethoxycarbonylamino)-1,2-oxazol-5-yl]-3-pyridinyl]oxymethyl]cyclohexane-1-carboxylate
CID 175909967
[3-methyl-5-[6-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridinyl]-1,2-oxazol-4-yl]methyl N-cyclopentyl-N-methylcarbamate
CID 174050413
methyl 4-[[6-[4-[[cyclopentyl(methyl)carbamoyl]oxymethyl]-3-methyl-1,2-oxazol-5-yl]-2-methyl-3-pyridinyl]oxymethyl]bicyclo[2.1.1]hexane-1-carboxylate
CID 155423018

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).