(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate

C13H13IN2O6 — CID 102074792

IUPAC(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate
SMILESCC1(C)OCC(COC(=O)c2coc(-c3coc(I)n3)n2)O1
InChIInChI=1S/C13H13IN2O6/c1-13(2)21-4-7(22-13)3-19-11(17)9-6-18-10(15-9)8-5-20-12(14)16-8/h5-7H,3-4H2,1-2H3
InChIKeyJFXHZWDESRTMBJ-UHFFFAOYSA-N
MW420.16 g/mol
LogP2.24
Rot. Bonds4

About (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate

(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate (PubChem CID 102074792) has the molecular formula C13H13IN2O6 and a molecular weight of 420.16 g/mol. Its IUPAC name is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate
PubChem CID102074792
Molecular FormulaC13H13IN2O6
Molecular Weight420.16 g/mol
Exact Mass419.98
IUPAC Name(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate
SMILESCC1(C)OCC(COC(=O)c2coc(-c3coc(I)n3)n2)O1
InChIInChI=1S/C13H13IN2O6/c1-13(2)21-4-7(22-13)3-19-11(17)9-6-18-10(15-9)8-5-20-12(14)16-8/h5-7H,3-4H2,1-2H3
InChIKeyJFXHZWDESRTMBJ-UHFFFAOYSA-N
XLogP2.24
TPSA96.82 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.16
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis[(2,2-dimethyl-1,3-dioxolan-4-yl)methyl] benzene-1,2-dicarboxylate
CID 165344136
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl 6-methoxyquinoline-2-carboxylate
CID 166246631
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxymethanethioic S-acid
CID 145333613
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-methoxyacetate
CID 91593989
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 1-methylcyclohexane-1-carboxylate
CID 54127614
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]ethoxy]acetate
CID 163831813
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-[[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethyl]amino]acetate
CID 132839018
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-propylpentanoate;ethane
CID 142383371
2-[2-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]-2-oxoethoxy]acetic acid
CID 146446180
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 4-(2-methylprop-2-enoyloxy)benzoate
CID 91695344
6-[(2,2-dimethyl-1,3-dioxolan-4-yl)methoxy]pyridine-2-carboxylic acid
CID 58477293
2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl 5-propan-2-yl-1H-pyrazole-3-carboxylate
CID 97018816

Frequently Asked Questions

What is the IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate?
The IUPAC name of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate (CID 102074792) is (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate.
What is the SMILES notation for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate?
The canonical SMILES for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate is CC1(C)OCC(COC(=O)c2coc(-c3coc(I)n3)n2)O1.
What is the InChIKey of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate?
The InChIKey is JFXHZWDESRTMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O6/c1-13(2)21-4-7(22-13)3-19-11(17)9-6-18-10(15-9)8-5-20-12(14)16-8/h5-7H,3-4H2,1-2H3.
What are the key properties of (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate?
(2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate has a molecular weight of 420.16 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-dimethyl-1,3-dioxolan-4-yl)methyl 2-(2-iodo-1,3-oxazol-4-yl)-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 102074792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).