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

C10H16BrNO4 — CID 91485183

IUPACmethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)Br
InChIInChI=1S/C10H16BrNO4/c1-6(11)7(8(13)15-5)12-9(14)16-10(2,3)4/h6H,1-5H3
InChIKeySCZUKWQVGARSGY-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.32
Rot. Bonds2

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

methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (PubChem CID 91485183) has the molecular formula C10H16BrNO4 and a molecular weight of 294.15 g/mol. Its IUPAC name is methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.

Molecular Properties

Compound Namemethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
PubChem CID91485183
Molecular FormulaC10H16BrNO4
Molecular Weight294.15 g/mol
Exact Mass293.03
IUPAC Namemethyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCOC(=O)C(=NC(=O)OC(C)(C)C)C(C)Br
InChIInChI=1S/C10H16BrNO4/c1-6(11)7(8(13)15-5)12-9(14)16-10(2,3)4/h6H,1-5H3
InChIKeySCZUKWQVGARSGY-UHFFFAOYSA-N
XLogP2.32
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.32
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 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 91017919
Methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 123326469
methyl (2Z)-3-bromo-2-methoxycarbonylimino-3-methylbutanoate
CID 21728847

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The IUPAC name of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (CID 91485183) is methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.
What is the SMILES notation for methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The canonical SMILES for methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate is COC(=O)C(=NC(=O)OC(C)(C)C)C(C)Br.
What is the InChIKey of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The InChIKey is SCZUKWQVGARSGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BrNO4/c1-6(11)7(8(13)15-5)12-9(14)16-10(2,3)4/h6H,1-5H3.
What are the key properties of methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
methyl 3-bromo-2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate has a molecular weight of 294.15 g/mol, XLogP of 2.32, 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]butanoate is sourced from PubChem (CID 91485183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).