tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate

C18H24BrN3O5 — CID 87448521

IUPACtert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C(=O)NCC=O)c1cccc(Br)n1
InChIInChI=1S/C18H24BrN3O5/c1-16(2,3)27-15(25)22-17(4,5)26-11-18(22,14(24)20-9-10-23)12-7-6-8-13(19)21-12/h6-8,10H,9,11H2,1-5H3,(H,20,24)
InChIKeyHPCOTVWRTZDCDT-UHFFFAOYSA-N
MW442.31 g/mol
LogP2.36
Rot. Bonds4

About tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate

tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate (PubChem CID 87448521) has the molecular formula C18H24BrN3O5 and a molecular weight of 442.31 g/mol. Its IUPAC name is tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate
PubChem CID87448521
Molecular FormulaC18H24BrN3O5
Molecular Weight442.31 g/mol
Exact Mass441.09
IUPAC Nametert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(C)(C)OCC1(C(=O)NCC=O)c1cccc(Br)n1
InChIInChI=1S/C18H24BrN3O5/c1-16(2,3)27-15(25)22-17(4,5)26-11-18(22,14(24)20-9-10-23)12-7-6-8-13(19)21-12/h6-8,10H,9,11H2,1-5H3,(H,20,24)
InChIKeyHPCOTVWRTZDCDT-UHFFFAOYSA-N
XLogP2.36
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate?
The IUPAC name of tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate (CID 87448521) is tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1C(C)(C)OCC1(C(=O)NCC=O)c1cccc(Br)n1.
What is the InChIKey of tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate?
The InChIKey is HPCOTVWRTZDCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrN3O5/c1-16(2,3)27-15(25)22-17(4,5)26-11-18(22,14(24)20-9-10-23)12-7-6-8-13(19)21-12/h6-8,10H,9,11H2,1-5H3,(H,20,24).
What are the key properties of tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate?
tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate has a molecular weight of 442.31 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(6-bromo-2-pyridinyl)-2,2-dimethyl-4-(2-oxoethylcarbamoyl)-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 87448521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).