tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate

C15H19Br2NO3 — CID 172993111

IUPACtert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2CC2)=C(Br)OC(Br)=C1C1CC1
InChIInChI=1S/C15H19Br2NO3/c1-15(2,3)21-14(19)18-10(8-4-5-8)12(16)20-13(17)11(18)9-6-7-9/h8-9H,4-7H2,1-3H3
InChIKeyUMQSUBQUYINWIP-UHFFFAOYSA-N
MW421.13 g/mol
LogP5.20
Rot. Bonds2

About tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate

tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate (PubChem CID 172993111) has the molecular formula C15H19Br2NO3 and a molecular weight of 421.13 g/mol. Its IUPAC name is tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate
PubChem CID172993111
Molecular FormulaC15H19Br2NO3
Molecular Weight421.13 g/mol
Exact Mass418.97
IUPAC Nametert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C2CC2)=C(Br)OC(Br)=C1C1CC1
InChIInChI=1S/C15H19Br2NO3/c1-15(2,3)21-14(19)18-10(8-4-5-8)12(16)20-13(17)11(18)9-6-7-9/h8-9H,4-7H2,1-3H3
InChIKeyUMQSUBQUYINWIP-UHFFFAOYSA-N
XLogP5.20
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.13
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate?
The IUPAC name of tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate (CID 172993111) is tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate.
What is the SMILES notation for tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate?
The canonical SMILES for tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate is CC(C)(C)OC(=O)N1C(C2CC2)=C(Br)OC(Br)=C1C1CC1.
What is the InChIKey of tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate?
The InChIKey is UMQSUBQUYINWIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19Br2NO3/c1-15(2,3)21-14(19)18-10(8-4-5-8)12(16)20-13(17)11(18)9-6-7-9/h8-9H,4-7H2,1-3H3.
What are the key properties of tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate?
tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate has a molecular weight of 421.13 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,6-dibromo-3,5-dicyclopropyl-1,4-oxazine-4-carboxylate is sourced from PubChem (CID 172993111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).