tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate

C16H19NO4 — CID 57469667

IUPACtert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=COC(C2=C(C=O)C=CCC2)=C1
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17-8-9-20-14(10-17)13-7-5-4-6-12(13)11-18/h4,6,8-11H,5,7H2,1-3H3
InChIKeyBAGKKGRQRRWDFJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP3.41
Rot. Bonds2

About tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate

tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate (PubChem CID 57469667) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate
PubChem CID57469667
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Nametert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C=COC(C2=C(C=O)C=CCC2)=C1
InChIInChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17-8-9-20-14(10-17)13-7-5-4-6-12(13)11-18/h4,6,8-11H,5,7H2,1-3H3
InChIKeyBAGKKGRQRRWDFJ-UHFFFAOYSA-N
XLogP3.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-[2-chloro-6-(2-methoxy-2-oxoethyl)cyclohexa-1,3-dien-1-yl]-1,4-oxazine-4-carboxylate
CID 68610393
tert-butyl 2,3-dihydropyrido[4,3-e][1,3]oxazine-7-carboxylate
CID 141362575
tert-butyl 2-methylidene-3,4-dihydropyridine-1-carboxylate
CID 166448085
tert-butyl 3-aminoazepine-1-carboxylate
CID 141121175
tert-butyl 2-oxo-4,5-dihydro-3H-azepine-1-carboxylate
CID 70185050
tert-butyl 3-oxospiro[4,5-dihydro-2H-indene-1,4'-piperidine]-1'-carboxylate
CID 22070693
tert-butyl 6-formyl-1,4-benzoxazine-4-carboxylate
CID 59592653
tert-butyl 3H-imidazo[1,5-a]pyrazine-7-carboxylate
CID 69037458
tert-butyl 3-methyl-2H-azete-1-carboxylate
CID 163575848
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]-2H-pyrrol-3-ylidene]acetic acid
CID 121435190
ditert-butyl 2H-pyridine-1,4-dicarboxylate
CID 150752539
tert-butyl (5Z)-2,3,4,7,8,9-hexahydroazonine-1-carboxylate
CID 15418755

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate (CID 57469667) is tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C=COC(C2=C(C=O)C=CCC2)=C1.
What is the InChIKey of tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate?
The InChIKey is BAGKKGRQRRWDFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-16(2,3)21-15(19)17-8-9-20-14(10-17)13-7-5-4-6-12(13)11-18/h4,6,8-11H,5,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate?
tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate has a molecular weight of 289.33 g/mol, XLogP of 3.41, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-formylcyclohexa-1,3-dien-1-yl)-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 57469667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).