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

C9H12BrF2NO4 — CID 10615295

IUPACmethyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)(F)Br
InChIInChI=1S/C9H12BrF2NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5+
InChIKeyXHDSXNBOWNKKTL-WLRTZDKTSA-N
MW316.10 g/mol
LogP2.52
Rot. Bonds2

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

methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 10615295) has the molecular formula C9H12BrF2NO4 and a molecular weight of 316.10 g/mol. Its IUPAC name is methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID10615295
Molecular FormulaC9H12BrF2NO4
Molecular Weight316.10 g/mol
Exact Mass314.99
IUPAC Namemethyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)(F)Br
InChIInChI=1S/C9H12BrF2NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5+
InChIKeyXHDSXNBOWNKKTL-WLRTZDKTSA-N
XLogP2.52
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 52.52
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

2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
CID 2759830
Methyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706512
methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 6197808
Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 10752337
methyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 11075451
ethyl (2Z)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133620463
methyl (2Z)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 133637966
Methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123326469

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 10615295) is methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)(F)Br.
What is the InChIKey of methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is XHDSXNBOWNKKTL-WLRTZDKTSA-N. The full InChI is InChI=1S/C9H12BrF2NO4/c1-8(2,3)17-7(15)13-5(6(14)16-4)9(10,11)12/h1-4H3/b13-5+.
What are the key properties of methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 316.10 g/mol, XLogP of 2.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3-bromo-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 10615295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).