tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate

C22H21NO4 — CID 16733346

IUPACtert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=COC(C=O)=C1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)27-21(25)23-18(16-10-6-4-7-11-16)15-26-19(14-24)20(23)17-12-8-5-9-13-17/h4-15H,1-3H3
InChIKeyJFCMNNPWKWJRPC-UHFFFAOYSA-N
MW363.41 g/mol
LogP4.82
Rot. Bonds3

About tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate

tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate (PubChem CID 16733346) has the molecular formula C22H21NO4 and a molecular weight of 363.41 g/mol. Its IUPAC name is tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
PubChem CID16733346
Molecular FormulaC22H21NO4
Molecular Weight363.41 g/mol
Exact Mass363.15
IUPAC Nametert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(c2ccccc2)=COC(C=O)=C1c1ccccc1
InChIInChI=1S/C22H21NO4/c1-22(2,3)27-21(25)23-18(16-10-6-4-7-11-16)15-26-19(14-24)20(23)17-12-8-5-9-13-17/h4-15H,1-3H3
InChIKeyJFCMNNPWKWJRPC-UHFFFAOYSA-N
XLogP4.82
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.41
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl 2-ethenyl-3,5-diphenyl-1,4-oxazine-4-carboxylate
CID 16733689
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
ditert-butyl 3,6-dioxo-1,4-diphenylpyrrolo[3,4-c]pyrrole-2,5-dicarboxylate
CID 139206037
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
CID 16733219
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl (2S)-2,4,5-triphenyl-2,3-dihydropyrrole-1-carboxylate
CID 102080261
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl 6,7-diphenyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 11198879
tert-butyl 3,5-dibromo-1,4-oxazine-4-carboxylate
CID 172993655
tert-butyl 3,8-diformylbenzo[b][1]benzazepine-11-carboxylate
CID 139932788

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate (CID 16733346) is tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(c2ccccc2)=COC(C=O)=C1c1ccccc1.
What is the InChIKey of tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate?
The InChIKey is JFCMNNPWKWJRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4/c1-22(2,3)27-21(25)23-18(16-10-6-4-7-11-16)15-26-19(14-24)20(23)17-12-8-5-9-13-17/h4-15H,1-3H3.
What are the key properties of tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate?
tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate has a molecular weight of 363.41 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-formyl-3,5-diphenyl-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 16733346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).