ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate

C20H25BrF3N3O5 — CID 135124661

IUPACditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=NC(C)(c2nc(Br)ccc2F)C1(F)F
InChIInChI=1S/C20H25BrF3N3O5/c1-16(2,3)30-13(28)19(14(29)31-17(4,5)6)20(23,24)18(7,27-15(25)32-19)12-10(22)8-9-11(21)26-12/h8-9H,1-7H3,(H2,25,27)
InChIKeyRKDBPZYFSFRLNA-UHFFFAOYSA-N
MW524.33 g/mol
LogP3.60
Rot. Bonds3

About ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate

ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate (PubChem CID 135124661) has the molecular formula C20H25BrF3N3O5 and a molecular weight of 524.33 g/mol. Its IUPAC name is ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
PubChem CID135124661
Molecular FormulaC20H25BrF3N3O5
Molecular Weight524.33 g/mol
Exact Mass523.09
IUPAC Nameditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
SMILESCC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=NC(C)(c2nc(Br)ccc2F)C1(F)F
InChIInChI=1S/C20H25BrF3N3O5/c1-16(2,3)30-13(28)19(14(29)31-17(4,5)6)20(23,24)18(7,27-15(25)32-19)12-10(22)8-9-11(21)26-12/h8-9H,1-7H3,(H2,25,27)
InChIKeyRKDBPZYFSFRLNA-UHFFFAOYSA-N
XLogP3.60
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.33
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ditert-butyl (4R)-2-amino-4-(6-bromo-3-fluoropyridin-2-yl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 135124659
ditert-butyl (4R)-2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannylpyridin-2-yl)-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 153328464
Ditert-butyl 2-amino-5,5-difluoro-4-(3-fluoro-6-trimethylstannyl-2-pyridinyl)-4-methyl-1,3-oxazine-6,6-dicarboxylate
CID 173764202

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The IUPAC name of ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate (CID 135124661) is ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate.
What is the SMILES notation for ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The canonical SMILES for ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate is CC(C)(C)OC(=O)C1(C(=O)OC(C)(C)C)OC(N)=NC(C)(c2nc(Br)ccc2F)C1(F)F.
What is the InChIKey of ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?
The InChIKey is RKDBPZYFSFRLNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrF3N3O5/c1-16(2,3)30-13(28)19(14(29)31-17(4,5)6)20(23,24)18(7,27-15(25)32-19)12-10(22)8-9-11(21)26-12/h8-9H,1-7H3,(H2,25,27).
What are the key properties of ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate?
ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate has a molecular weight of 524.33 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 2-amino-4-(6-bromo-3-fluoro-2-pyridinyl)-5,5-difluoro-4-methyl-1,3-oxazine-6,6-dicarboxylate is sourced from PubChem (CID 135124661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).