tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate

C21H25NO5 — CID 91014417

IUPACtert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=CCC3(CC2)OCCO3)=COc2ccccc21
InChIInChI=1S/C21H25NO5/c1-20(2,3)27-19(23)22-16-6-4-5-7-18(16)24-14-17(22)15-8-10-21(11-9-15)25-12-13-26-21/h4-8,14H,9-13H2,1-3H3
InChIKeyPCIZHYNMYIWSRR-UHFFFAOYSA-N
MW371.43 g/mol
LogP4.52
Rot. Bonds1

About tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate

tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate (PubChem CID 91014417) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate
PubChem CID91014417
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Nametert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2=CCC3(CC2)OCCO3)=COc2ccccc21
InChIInChI=1S/C21H25NO5/c1-20(2,3)27-19(23)22-16-6-4-5-7-18(16)24-14-17(22)15-8-10-21(11-9-15)25-12-13-26-21/h4-8,14H,9-13H2,1-3H3
InChIKeyPCIZHYNMYIWSRR-UHFFFAOYSA-N
XLogP4.52
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate with MolForge

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Related Compounds

tert-butyl N-(1,4-dioxaspiro[4.5]dec-7-ene-8-carbonyl)-N-(2-iodophenyl)carbamate
CID 15355707
tert-butyl 9H-acridine-10-carboxylate
CID 102499784
tert-butyl 3,5-bis(1,4-benzodioxin-3-yl)-1,4-oxazine-4-carboxylate
CID 16733219
CID 164583595
CID 164583595
tert-butyl 9-nitroso-9H-acridine-10-carboxylate
CID 102127033
tert-butyl 3-phenylpyrido[3,2-b][1,4]oxazine-4-carboxylate
CID 135008725
[2-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)phenyl]methanol
CID 59541120
tert-butyl 2,6-diphenyl-4H-pyridine-1-carboxylate
CID 11858652
ditert-butyl 2,5-bis(1,4-benzodioxin-3-yl)pyrazine-1,4-dicarboxylate
CID 102520377
tert-butyl 3-phenyl-1,4-benzothiazine-4-carboxylate
CID 135005228
tert-butyl 4-(4-morpholin-4-yl-2-spiro[2.5]oct-6-en-6-ylphenyl)piperazine-1-carboxylate
CID 59769440
4-O-tert-butyl 3-O-methyl 2-trimethylsilyl-1,4-benzoxazine-3,4-dicarboxylate
CID 15467987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate?
The IUPAC name of tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate (CID 91014417) is tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate?
The canonical SMILES for tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(C2=CCC3(CC2)OCCO3)=COc2ccccc21.
What is the InChIKey of tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate?
The InChIKey is PCIZHYNMYIWSRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-20(2,3)27-19(23)22-16-6-4-5-7-18(16)24-14-17(22)15-8-10-21(11-9-15)25-12-13-26-21/h4-8,14H,9-13H2,1-3H3.
What are the key properties of tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate?
tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate has a molecular weight of 371.43 g/mol, XLogP of 4.52, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,4-dioxaspiro[4.5]dec-7-en-8-yl)-1,4-benzoxazine-4-carboxylate is sourced from PubChem (CID 91014417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).