methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate

C10H16INO4 — CID 163994460

IUPACmethyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCOC(=O)CC(CI)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h5-6H2,1-4H3
InChIKeyUDMFDOVHJVSGQS-UHFFFAOYSA-N
MW341.15 g/mol
LogP2.36
Rot. Bonds3

About methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate

methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (PubChem CID 163994460) has the molecular formula C10H16INO4 and a molecular weight of 341.15 g/mol. Its IUPAC name is methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.

Molecular Properties

Compound Namemethyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
PubChem CID163994460
Molecular FormulaC10H16INO4
Molecular Weight341.15 g/mol
Exact Mass341.01
IUPAC Namemethyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
SMILESCOC(=O)CC(CI)=NC(=O)OC(C)(C)C
InChIInChI=1S/C10H16INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h5-6H2,1-4H3
InChIKeyUDMFDOVHJVSGQS-UHFFFAOYSA-N
XLogP2.36
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.15
LogP ≤ 52.36
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 91017919
Methyl 2-methylimino-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate
CID 123530982

Frequently Asked Questions

What is the IUPAC name of methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The IUPAC name of methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate (CID 163994460) is methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate.
What is the SMILES notation for methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The canonical SMILES for methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate is COC(=O)CC(CI)=NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
The InChIKey is UDMFDOVHJVSGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16INO4/c1-10(2,3)16-9(14)12-7(6-11)5-8(13)15-4/h5-6H2,1-4H3.
What are the key properties of methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate?
methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate has a molecular weight of 341.15 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-iodo-3-[(2-methylpropan-2-yl)oxycarbonylimino]butanoate is sourced from PubChem (CID 163994460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).