tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

C14H17BrN2O4 — CID 164842732

IUPACtert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2nc(C(=O)CBr)ccc21
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(19)17-6-7-20-12-10(17)5-4-9(16-12)11(18)8-15/h4-5H,6-8H2,1-3H3
InChIKeyRXOUKJYGRXNYBL-UHFFFAOYSA-N
MW357.20 g/mol
LogP2.79
Rot. Bonds2

About tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate

tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (PubChem CID 164842732) has the molecular formula C14H17BrN2O4 and a molecular weight of 357.20 g/mol. Its IUPAC name is tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
PubChem CID164842732
Molecular FormulaC14H17BrN2O4
Molecular Weight357.20 g/mol
Exact Mass356.04
IUPAC Nametert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2nc(C(=O)CBr)ccc21
InChIInChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(19)17-6-7-20-12-10(17)5-4-9(16-12)11(18)8-15/h4-5H,6-8H2,1-3H3
InChIKeyRXOUKJYGRXNYBL-UHFFFAOYSA-N
XLogP2.79
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.20
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-formyl-2-methyl-5,6-dihydropyrazolo[3,4-b][1,4]oxazine-4-carboxylate
CID 178201145
tert-butyl 7-(2-ethoxypropan-2-yl)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 167066833
tert-butyl 7-prop-1-en-2-yl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 165340726
tert-butyl 7-bromo-8-iodo-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 177197850
tert-butyl 8-bromo-6-methyl-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 83773515
tert-butyl 6-bromo-5-methyl-2,3-dihydro-1,4-oxazine-4-carboxylate
CID 172993096
tert-butyl 7-amino-2,3-dihydropyrido[4,3-b][1,4]oxazine-4-carboxylate
CID 171618611
tert-butyl 6-cyano-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 117046424
tert-butyl 8-[(E)-3-oxobut-1-enyl]-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 156832114
tert-butyl 6-(N-ethylanilino)-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261296
tert-butyl 6-amino-8-chloro-2,3-dihydro-1,4-benzoxazine-4-carboxylate
CID 59261180
tert-butyl 7-[(4-methoxyphenyl)methylamino]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 171622166

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The IUPAC name of tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate (CID 164842732) is tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate.
What is the SMILES notation for tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The canonical SMILES for tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is CC(C)(C)OC(=O)N1CCOc2nc(C(=O)CBr)ccc21.
What is the InChIKey of tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
The InChIKey is RXOUKJYGRXNYBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(19)17-6-7-20-12-10(17)5-4-9(16-12)11(18)8-15/h4-5H,6-8H2,1-3H3.
What are the key properties of tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate?
tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate has a molecular weight of 357.20 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(2-bromoacetyl)-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate is sourced from PubChem (CID 164842732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).