tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate

C15H17NO4 — CID 57155270

IUPACtert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(c2ccc(C=O)cc2)NOC1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(18)12-9-19-16-13(12)11-6-4-10(8-17)5-7-11/h4-8,16H,9H2,1-3H3
InChIKeyANTBZJFXGDYABI-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.09
Rot. Bonds3

About tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate

tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate (PubChem CID 57155270) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
PubChem CID57155270
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nametert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
SMILESCC(C)(C)OC(=O)C1=C(c2ccc(C=O)cc2)NOC1
InChIInChI=1S/C15H17NO4/c1-15(2,3)20-14(18)12-9-19-16-13(12)11-6-4-10(8-17)5-7-11/h4-8,16H,9H2,1-3H3
InChIKeyANTBZJFXGDYABI-UHFFFAOYSA-N
XLogP2.09
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-oxo-3-phenyl-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 13809574
Diethyl 2-[(oxidoamino)-phenylmethylidene]propanedioate
CID 64804
Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57117046
Ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57237777
ethyl (E)-4-benzamidooxy-4-methylpent-2-enoate
CID 10660150
diethyl 2-[(5-oxo-3-phenyl-2H-1,2-oxazol-4-yl)methylidene]propanedioate
CID 11174931
4-(5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84719224
3-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721536
4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721538
3-(4-acetylphenyl)-4-methyl-2H-1,2-oxazol-5-one
CID 84723983

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate?
The IUPAC name of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate (CID 57155270) is tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate is CC(C)(C)OC(=O)C1=C(c2ccc(C=O)cc2)NOC1.
What is the InChIKey of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate?
The InChIKey is ANTBZJFXGDYABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)20-14(18)12-9-19-16-13(12)11-6-4-10(8-17)5-7-11/h4-8,16H,9H2,1-3H3.
What are the key properties of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate?
tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate has a molecular weight of 275.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 57155270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).