butyl 2-methyl-1,3-oxazole-5-carboxylate

C9H13NO3 — CID 135122446

IUPACbutyl 2-methyl-1,3-oxazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc(C)o1
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-10-7(2)13-8/h6H,3-5H2,1-2H3
InChIKeyZDJJFEOFJZZIJJ-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.94
Rot. Bonds4

About butyl 2-methyl-1,3-oxazole-5-carboxylate

butyl 2-methyl-1,3-oxazole-5-carboxylate (PubChem CID 135122446) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is butyl 2-methyl-1,3-oxazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 2-methyl-1,3-oxazole-5-carboxylate
PubChem CID135122446
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Namebutyl 2-methyl-1,3-oxazole-5-carboxylate
SMILESCCCCOC(=O)c1cnc(C)o1
InChIInChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-10-7(2)13-8/h6H,3-5H2,1-2H3
InChIKeyZDJJFEOFJZZIJJ-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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Related Compounds

ethyl 2-methyl-1,3-oxazole-5-carboxylate
CID 12639612
butyl 1,3-oxazole-2-carboxylate
CID 165359188
dibutyl 2,3-dibutoxybenzene-1,4-dicarboxylate
CID 90075553
ethyl 2-formyl-1,3-oxazole-5-carboxylate
CID 119087702
butyl 2,6-dimethylpyridine-4-carboxylate
CID 66665942
pentyl 4-methylfuran-2-carboxylate
CID 174793102
dibutyl pyridine-2,5-dicarboxylate
CID 4266603
butyl 5-aminopyridine-2-carboxylate
CID 81315833
butyl 5-methyl-1H-imidazole-4-carboxylate
CID 21401480
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
3-(1-ethyl-8-oxospiro[6,7-dihydro-4H-pyrazolo[3,4-c]azepine-5,4'-oxane]-3-yl)propyl 2-methyl-1,3-oxazole-5-carboxylate
CID 146217055
butyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 22764943

Frequently Asked Questions

What is the IUPAC name of butyl 2-methyl-1,3-oxazole-5-carboxylate?
The IUPAC name of butyl 2-methyl-1,3-oxazole-5-carboxylate (CID 135122446) is butyl 2-methyl-1,3-oxazole-5-carboxylate.
What is the SMILES notation for butyl 2-methyl-1,3-oxazole-5-carboxylate?
The canonical SMILES for butyl 2-methyl-1,3-oxazole-5-carboxylate is CCCCOC(=O)c1cnc(C)o1.
What is the InChIKey of butyl 2-methyl-1,3-oxazole-5-carboxylate?
The InChIKey is ZDJJFEOFJZZIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO3/c1-3-4-5-12-9(11)8-6-10-7(2)13-8/h6H,3-5H2,1-2H3.
What are the key properties of butyl 2-methyl-1,3-oxazole-5-carboxylate?
butyl 2-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 2-methyl-1,3-oxazole-5-carboxylate is sourced from PubChem (CID 135122446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).