tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate

C18H22N2O5 — CID 166390345

IUPACtert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(/C=C/C(=O)Nc2ccc(O)cc2)OCC1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-10-11-24-15(12-20)8-9-16(22)19-13-4-6-14(21)7-5-13/h4-9,12,21H,10-11H2,1-3H3,(H,19,22)/b9-8+
InChIKeyCWRDXGFLXGLHOM-CMDGGOBGSA-N
MW346.38 g/mol
LogP3.00
Rot. Bonds3

About tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate

tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate (PubChem CID 166390345) has the molecular formula C18H22N2O5 and a molecular weight of 346.38 g/mol. Its IUPAC name is tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
PubChem CID166390345
Molecular FormulaC18H22N2O5
Molecular Weight346.38 g/mol
Exact Mass346.15
IUPAC Nametert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=C(/C=C/C(=O)Nc2ccc(O)cc2)OCC1
InChIInChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-10-11-24-15(12-20)8-9-16(22)19-13-4-6-14(21)7-5-13/h4-9,12,21H,10-11H2,1-3H3,(H,19,22)/b9-8+
InChIKeyCWRDXGFLXGLHOM-CMDGGOBGSA-N
XLogP3.00
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.38
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

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CID 28739526
tert-butyl 4-[4-[[(E)-4,4,4-trifluorobut-2-enoyl]amino]phenyl]sulfonylpiperazine-1-carboxylate
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CID 68551182
N'-(4-hydroxyphenyl)but-2-enediamide
CID 54373747
tert-butyl 5-[(4-chlorophenyl)carbamothioyl]-4-hydroxy-6-oxo-2,3-dihydropyridine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate (CID 166390345) is tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C=C(/C=C/C(=O)Nc2ccc(O)cc2)OCC1.
What is the InChIKey of tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
The InChIKey is CWRDXGFLXGLHOM-CMDGGOBGSA-N. The full InChI is InChI=1S/C18H22N2O5/c1-18(2,3)25-17(23)20-10-11-24-15(12-20)8-9-16(22)19-13-4-6-14(21)7-5-13/h4-9,12,21H,10-11H2,1-3H3,(H,19,22)/b9-8+.
What are the key properties of tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate?
tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate has a molecular weight of 346.38 g/mol, XLogP of 3.00, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-2,3-dihydro-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 166390345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).