ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate

C9H13IO4 — CID 15642349

IUPACethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate
SMILESCCOC(=O)C(C)(I)[C@H]1CCC(=O)O1
InChIInChI=1S/C9H13IO4/c1-3-13-8(12)9(2,10)6-4-5-7(11)14-6/h6H,3-5H2,1-2H3/t6-,9?/m1/s1
InChIKeyJJAHIILCRDEVJD-VJSCVCEBSA-N
MW312.10 g/mol
LogP1.45
Rot. Bonds3

About ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate

ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate (PubChem CID 15642349) has the molecular formula C9H13IO4 and a molecular weight of 312.10 g/mol. Its IUPAC name is ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate
PubChem CID15642349
Molecular FormulaC9H13IO4
Molecular Weight312.10 g/mol
Exact Mass311.99
IUPAC Nameethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate
SMILESCCOC(=O)C(C)(I)[C@H]1CCC(=O)O1
InChIInChI=1S/C9H13IO4/c1-3-13-8(12)9(2,10)6-4-5-7(11)14-6/h6H,3-5H2,1-2H3/t6-,9?/m1/s1
InChIKeyJJAHIILCRDEVJD-VJSCVCEBSA-N
XLogP1.45
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.10
LogP ≤ 51.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-hydroxy-2-(5-oxooxolan-2-yl)propanoate;1-methoxypropan-2-yl acetate
CID 69331159
ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
CID 10426610
(5-oxooxolan-2-yl) 2-iodo-2-methylbutanoate
CID 138474302
(5S)-5-(2-hydroxypropan-2-yl)oxolan-2-one
CID 12872230
ethyl 3-[(2R)-5-oxooxolan-2-yl]propanoate
CID 13482645
ethyl 2-methyl-3-(5-oxooxolan-2-yl)propanoate
CID 21037703
diethyl 2-methyl-2-[(2R)-5-oxopyrrolidin-2-yl]propanedioate
CID 125180975
ethyl 2-[(2R)-6-oxooxan-2-yl]acetate
CID 102379302
ethyl 2-cyano-3-cyclopentyl-2-methylpropanoate
CID 114290116
(5S)-5-(1-dimethylsilyl-1-hydroxy-2,2-dimethylpropyl)oxolan-2-one
CID 173164127
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl 2-(2,2-dimethyl-1,3-dioxan-4-yl)-2-methylpropanoate
CID 121003845

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate?
The IUPAC name of ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate (CID 15642349) is ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate.
What is the SMILES notation for ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate?
The canonical SMILES for ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate is CCOC(=O)C(C)(I)[C@H]1CCC(=O)O1.
What is the InChIKey of ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate?
The InChIKey is JJAHIILCRDEVJD-VJSCVCEBSA-N. The full InChI is InChI=1S/C9H13IO4/c1-3-13-8(12)9(2,10)6-4-5-7(11)14-6/h6H,3-5H2,1-2H3/t6-,9?/m1/s1.
What are the key properties of ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate?
ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate has a molecular weight of 312.10 g/mol, XLogP of 1.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate is sourced from PubChem (CID 15642349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).