methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate

C12H17NO4 — CID 58226225

IUPACmethyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1CC1CCCCC1
InChIInChI=1S/C12H17NO4/c1-16-11(14)10-9(13-17-12(10)15)7-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3
InChIKeyIWBUCJBQXSVAAU-UHFFFAOYSA-N
MW239.27 g/mol
LogP1.66
Rot. Bonds3

About methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate

methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate (PubChem CID 58226225) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
PubChem CID58226225
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Namemethyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
SMILESCOC(=O)C1C(=O)ON=C1CC1CCCCC1
InChIInChI=1S/C12H17NO4/c1-16-11(14)10-9(13-17-12(10)15)7-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3
InChIKeyIWBUCJBQXSVAAU-UHFFFAOYSA-N
XLogP1.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

Diethyl 4-(hydroxyimino)cyclohexane-1,1-dicarboxylate
CID 2802957
(Z)-methyl 3-(2-(hydroxyimino)cyclohexyl)propanoate
CID 5721347
Diethyl (2-(hydroxyimino)cyclooctyl)malonate
CID 9602637
dimethyl 2-[(2E)-2-hydroxyiminocyclohexyl]propanedioate
CID 12969473
ethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-3-oxobutanoate
CID 46201648
Dimethyl 2-[(4,6,6-trimethyl-4,5-dihydrooxazin-3-yl)methyl]propanedioate
CID 134972759
diethyl 2-[(2E)-2-hydroxyiminocyclohexyl]-2-methylpropanedioate
CID 146163706
diethyl 2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
CID 146163911
diethyl 2-ethyl-2-[(2E)-2-hydroxyiminocyclopentyl]propanedioate
CID 146163984
Diethyl (2-(hydroxyimino)cyclododecyl)malonate
CID 9603681
methyl 3-(cyclopentylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226086
methyl 3-cyclopentyl-5-oxo-4H-1,2-oxazole-4-carboxylate
CID 58226094

Frequently Asked Questions

What is the IUPAC name of methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate (CID 58226225) is methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate is COC(=O)C1C(=O)ON=C1CC1CCCCC1.
What is the InChIKey of methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
The InChIKey is IWBUCJBQXSVAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-16-11(14)10-9(13-17-12(10)15)7-8-5-3-2-4-6-8/h8,10H,2-7H2,1H3.
What are the key properties of methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate?
methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate has a molecular weight of 239.27 g/mol, XLogP of 1.66, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(cyclohexylmethyl)-5-oxo-4H-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 58226225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).