tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate

C17H23BrFN3O4 — CID 141299448

IUPACtert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate
SMILESCN(CC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F)C(=O)C(N)=O
InChIInChI=1S/C17H23BrFN3O4/c1-16(2,3)26-15(25)21-17(4,9-22(5)14(24)13(20)23)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H2,20,23)(H,21,25)
InChIKeyOGTWFPPZCHUWDX-UHFFFAOYSA-N
MW432.29 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate

tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate (PubChem CID 141299448) has the molecular formula C17H23BrFN3O4 and a molecular weight of 432.29 g/mol. Its IUPAC name is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate
PubChem CID141299448
Molecular FormulaC17H23BrFN3O4
Molecular Weight432.29 g/mol
Exact Mass431.09
IUPAC Nametert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate
SMILESCN(CC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F)C(=O)C(N)=O
InChIInChI=1S/C17H23BrFN3O4/c1-16(2,3)26-15(25)21-17(4,9-22(5)14(24)13(20)23)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H2,20,23)(H,21,25)
InChIKeyOGTWFPPZCHUWDX-UHFFFAOYSA-N
XLogP2.27
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate (CID 141299448) is tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate is CN(CC(C)(NC(=O)OC(C)(C)C)c1cc(Br)ccc1F)C(=O)C(N)=O.
What is the InChIKey of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate?
The InChIKey is OGTWFPPZCHUWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrFN3O4/c1-16(2,3)26-15(25)21-17(4,9-22(5)14(24)13(20)23)11-8-10(18)6-7-12(11)19/h6-8H,9H2,1-5H3,(H2,20,23)(H,21,25).
What are the key properties of tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate?
tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate has a molecular weight of 432.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(5-bromo-2-fluorophenyl)-1-[methyl(oxamoyl)amino]propan-2-yl]carbamate is sourced from PubChem (CID 141299448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).