methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C9H14BrNO4 — CID 123326469

IUPACmethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(CBr)=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H14BrNO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H2,1-4H3
InChIKeyPSXATXPVKIXDJW-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.93
Rot. Bonds2

About methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 123326469) has the molecular formula C9H14BrNO4 and a molecular weight of 280.12 g/mol. Its IUPAC name is methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID123326469
Molecular FormulaC9H14BrNO4
Molecular Weight280.12 g/mol
Exact Mass279.01
IUPAC Namemethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)C(CBr)=NC(=O)OC(C)(C)C
InChIInChI=1S/C9H14BrNO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H2,1-4H3
InChIKeyPSXATXPVKIXDJW-UHFFFAOYSA-N
XLogP1.93
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 10615295
methyl (2Z)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133637966
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
Methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 91485183

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 123326469) is methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)C(CBr)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is PSXATXPVKIXDJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BrNO4/c1-9(2,3)15-8(13)11-6(5-10)7(12)14-4/h5H2,1-4H3.
What are the key properties of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 280.12 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 123326469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).