diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate

C13H18INO4 — CID 10619688

IUPACdiethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate
SMILESCCOC(=O)C(I)(CCn1cccc1)C(=O)OCC
InChIInChI=1S/C13H18INO4/c1-3-18-11(16)13(14,12(17)19-4-2)7-10-15-8-5-6-9-15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyMDKAELFORPHPBR-UHFFFAOYSA-N
MW379.19 g/mol
LogP2.18
Rot. Bonds7

About diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate

diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate (PubChem CID 10619688) has the molecular formula C13H18INO4 and a molecular weight of 379.19 g/mol. Its IUPAC name is diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate
PubChem CID10619688
Molecular FormulaC13H18INO4
Molecular Weight379.19 g/mol
Exact Mass379.03
IUPAC Namediethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate
SMILESCCOC(=O)C(I)(CCn1cccc1)C(=O)OCC
InChIInChI=1S/C13H18INO4/c1-3-18-11(16)13(14,12(17)19-4-2)7-10-15-8-5-6-9-15/h5-6,8-9H,3-4,7,10H2,1-2H3
InChIKeyMDKAELFORPHPBR-UHFFFAOYSA-N
XLogP2.18
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.19
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-(2-pyrrol-1-ylethyl)propanedioate
CID 10848480
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2-oxo-2-(3-pyrrol-1-ylpropylamino)acetate
CID 90500544
ethyl 3-hydroxy-2,2-dimethyl-3-pyrrol-1-ylbutanoate
CID 14005041
ethyl 4-(3-pyrrol-1-ylpropanoyl)piperazine-1-carboxylate
CID 46343129
diethyl 2-[(2Z)-hexa-2,5-dienyl]-2-iodopropanedioate
CID 11035915
diethyl 2-iodo-2-phenylpropanedioate
CID 168868817
ethyl 2-(cyanomethyl)-2-pyrrol-1-ylbutanoate
CID 58382719
diethyl 2-methyl-2-pyrazol-1-ylpropanedioate
CID 126673792
diethyl 2,2,3,3-tetrahydroxybutanedioate
CID 11264895
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl 2,2-dibromobutanoate
CID 11265786

Frequently Asked Questions

What is the IUPAC name of diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate?
The IUPAC name of diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate (CID 10619688) is diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate.
What is the SMILES notation for diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate?
The canonical SMILES for diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate is CCOC(=O)C(I)(CCn1cccc1)C(=O)OCC.
What is the InChIKey of diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate?
The InChIKey is MDKAELFORPHPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18INO4/c1-3-18-11(16)13(14,12(17)19-4-2)7-10-15-8-5-6-9-15/h5-6,8-9H,3-4,7,10H2,1-2H3.
What are the key properties of diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate?
diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate has a molecular weight of 379.19 g/mol, XLogP of 2.18, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-iodo-2-(2-pyrrol-1-ylethyl)propanedioate is sourced from PubChem (CID 10619688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).