tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate

C14H15NO4 — CID 59592653

IUPACtert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=COc2ccc(C=O)cc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(17)15-6-7-18-12-5-4-10(9-16)8-11(12)15/h4-9H,1-3H3
InChIKeyZEYVVALNTKSEEL-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.10
Rot. Bonds1

About tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate

tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate (PubChem CID 59592653) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate
PubChem CID59592653
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Nametert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=COc2ccc(C=O)cc21
InChIInChI=1S/C14H15NO4/c1-14(2,3)19-13(17)15-6-7-18-12-5-4-10(9-16)8-11(12)15/h4-9H,1-3H3
InChIKeyZEYVVALNTKSEEL-UHFFFAOYSA-N
XLogP3.10
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate (CID 59592653) is tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1C=COc2ccc(C=O)cc21.
What is the InChIKey of tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate?
The InChIKey is ZEYVVALNTKSEEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-14(2,3)19-13(17)15-6-7-18-12-5-4-10(9-16)8-11(12)15/h4-9H,1-3H3.
What are the key properties of tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate?
tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate has a molecular weight of 261.28 g/mol, XLogP of 3.10, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 59592653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).