ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate

C9H13IO5 — CID 10426610

IUPACethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(C)(I)[C@@H]1OC(=O)O[C@H]1C
InChIInChI=1S/C9H13IO5/c1-4-13-7(11)9(3,10)6-5(2)14-8(12)15-6/h5-6H,4H2,1-3H3/t5-,6+,9?/m0/s1
InChIKeyNHNQKOJKQYGBTR-NSYCXJRNSA-N
MW328.10 g/mol
LogP1.67
Rot. Bonds3

About ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate

ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate (PubChem CID 10426610) has the molecular formula C9H13IO5 and a molecular weight of 328.10 g/mol. Its IUPAC name is ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate.

Molecular Properties

Compound Nameethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
PubChem CID10426610
Molecular FormulaC9H13IO5
Molecular Weight328.10 g/mol
Exact Mass327.98
IUPAC Nameethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate
SMILESCCOC(=O)C(C)(I)[C@@H]1OC(=O)O[C@H]1C
InChIInChI=1S/C9H13IO5/c1-4-13-7(11)9(3,10)6-5(2)14-8(12)15-6/h5-6H,4H2,1-3H3/t5-,6+,9?/m0/s1
InChIKeyNHNQKOJKQYGBTR-NSYCXJRNSA-N
XLogP1.67
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.10
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate with MolForge

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Related Compounds

ethyl 2-iodo-2-[(2R)-5-oxooxolan-2-yl]propanoate
CID 15642349
ethyl (E)-3-[(4R,5R)-5-methyl-2-oxo-1,3-dioxolan-4-yl]prop-2-enoate
CID 11063436
ethyl (2R)-2-hydroxy-2-methyl-3-oxobutanoate
CID 101013682
ethyl (2R,3R)-2-methyl-5-oxooxolane-3-carboxylate
CID 101339914
diethyl 2-(3,4-dichloro-5-oxo-2H-furan-2-yl)-2-methylpropanedioate
CID 11324806
4,5-dimethyl-1,3-dioxolan-2-one;(5-ethylperoxy-2-oxo-1,3-dioxolan-4-yl) acetate
CID 160994121
ethyl 2,2-dimethylpropanoate;hydrochloride
CID 141019550
4-amino-5-methyl-1,3-dioxolan-2-one
CID 67944601
(4S,5R)-4,5-ditert-butyl-1,3-dioxolan-2-one
CID 58446547
(5-methyl-2-oxo-1,3-dioxolan-4-yl)methyl 2-tert-butyl-2,4-dimethylpentanoate
CID 123842143
ethane;ethyl 2-bromo-2-methylpropanoate
CID 142239978
ethyl 2,2-bis(sulfanyl)propanoate
CID 88516276

Frequently Asked Questions

What is the IUPAC name of ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate?
The IUPAC name of ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate (CID 10426610) is ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate.
What is the SMILES notation for ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate?
The canonical SMILES for ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate is CCOC(=O)C(C)(I)[C@@H]1OC(=O)O[C@H]1C.
What is the InChIKey of ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate?
The InChIKey is NHNQKOJKQYGBTR-NSYCXJRNSA-N. The full InChI is InChI=1S/C9H13IO5/c1-4-13-7(11)9(3,10)6-5(2)14-8(12)15-6/h5-6H,4H2,1-3H3/t5-,6+,9?/m0/s1.
What are the key properties of ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate?
ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate has a molecular weight of 328.10 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-iodo-2-[(4R,5S)-5-methyl-2-oxo-1,3-dioxolan-4-yl]propanoate is sourced from PubChem (CID 10426610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).