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

C15H17NO4 — CID 57117046

IUPACtert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C=C(c2ccc(C=O)cc2)NO1
InChIInChI=1S/C15H17NO4/c1-15(2,3)19-14(18)13-8-12(16-20-13)11-6-4-10(9-17)5-7-11/h4-9,13,16H,1-3H3
InChIKeyFQLFHWQUEKXWAW-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.09
Rot. Bonds3

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

tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 57117046) 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-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID57117046
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Nametert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCC(C)(C)OC(=O)C1C=C(c2ccc(C=O)cc2)NO1
InChIInChI=1S/C15H17NO4/c1-15(2,3)19-14(18)13-8-12(16-20-13)11-6-4-10(9-17)5-7-11/h4-9,13,16H,1-3H3
InChIKeyFQLFHWQUEKXWAW-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

Tert-butyl 2-benzamidooxy-2-methylpropanoate
CID 10492935
Tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-4-carboxylate
CID 57155270
Ethyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate
CID 57237777
ethyl 5-ethyl-3-phenyl-2H-1,2-oxazole-5-carboxylate
CID 91248647
ethyl 3-benzoyl-5-ethyl-2H-1,2-oxazole-5-carboxylate
CID 91316572
tert-butyl (2R)-3-butoxy-2-[(4-methylbenzoyl)amino]oxypropanoate
CID 170240558
Ethyl 2-benzamidooxy-2-methylpropanoate
CID 10658376
4-(5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84719224
4-(4-methyl-5-oxo-2H-1,2-oxazol-3-yl)benzaldehyde
CID 84721538
Ethyl 2-benzamidooxypropanoate
CID 131865576
Ethyl 4-amino-4-(4-formylphenyl)-2-oxobut-3-enoate
CID 154529262

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate (CID 57117046) is tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate is CC(C)(C)OC(=O)C1C=C(c2ccc(C=O)cc2)NO1.
What is the InChIKey of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is FQLFHWQUEKXWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(2,3)19-14(18)13-8-12(16-20-13)11-6-4-10(9-17)5-7-11/h4-9,13,16H,1-3H3.
What are the key properties of tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-carboxylate?
tert-butyl 3-(4-formylphenyl)-2,5-dihydro-1,2-oxazole-5-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-5-carboxylate is sourced from PubChem (CID 57117046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).