butyl 4-methyl-1,3-oxazole-5-carboxylate

C9H13NO3 — CID 79885339

IUPACbutyl 4-methyl-1,3-oxazole-5-carboxylate
SMILESCCCCOC(=O)c1ocnc1C
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-7(2)10-6-13-8/h6H,3-5H2,1-2H3
InChIKeyJUBMGCFYFIUNIM-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.94
Rot. Bonds4

About butyl 4-methyl-1,3-oxazole-5-carboxylate

butyl 4-methyl-1,3-oxazole-5-carboxylate (PubChem CID 79885339) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl 4-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 4-methyl-1,3-oxazole-5-carboxylate
PubChem CID79885339
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namebutyl 4-methyl-1,3-oxazole-5-carboxylate
SMILESCCCCOC(=O)c1ocnc1C
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-7(2)10-6-13-8/h6H,3-5H2,1-2H3
InChIKeyJUBMGCFYFIUNIM-UHFFFAOYSA-N
XLogP1.94
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butyl 4-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of butyl 4-methyl-1,3-oxazole-5-carboxylate (CID 79885339) is butyl 4-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for butyl 4-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for butyl 4-methyl-1,3-oxazole-5-carboxylate is CCCCOC(=O)c1ocnc1C.
What is the InChIKey of butyl 4-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is JUBMGCFYFIUNIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-7(2)10-6-13-8/h6H,3-5H2,1-2H3.
What are the key properties of butyl 4-methyl-1,3-oxazole-5-carboxylate?
butyl 4-methyl-1,3-oxazole-5-carboxylate has a molecular weight of 183.21 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 79885339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).