[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate

C20H20N4O3 — CID 90349246

IUPAC[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc(C#N)c2C#N)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H20N4O3/c1-4-17-13(2)20(3,27-18(25)14-8-6-5-7-9-14)19(26-17)24-12-23-15(10-21)16(24)11-22/h5-9,12-13,17,19H,4H2,1-3H3/t13-,17-,19-,20-/m1/s1
InChIKeyTXJRKGMJOXZYRT-XWYOBAOASA-N
MW364.41 g/mol
LogP3.19
Rot. Bonds4

About [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate

[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate (PubChem CID 90349246) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate
PubChem CID90349246
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate
SMILESCC[C@H]1O[C@@H](n2cnc(C#N)c2C#N)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C
InChIInChI=1S/C20H20N4O3/c1-4-17-13(2)20(3,27-18(25)14-8-6-5-7-9-14)19(26-17)24-12-23-15(10-21)16(24)11-22/h5-9,12-13,17,19H,4H2,1-3H3/t13-,17-,19-,20-/m1/s1
InChIKeyTXJRKGMJOXZYRT-XWYOBAOASA-N
XLogP3.19
TPSA100.93 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate with MolForge

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Related Compounds

[3,4-dibenzoyloxy-5-(4,5-dicyanoimidazol-1-yl)oxolan-2-yl]methyl benzoate
CID 23448719
[(3S,4R,5R)-2-(2-amino-6-chloropurin-9-yl)-5-ethyl-3-ethynyl-4-methyloxolan-3-yl] benzoate
CID 118594335
[(2R,4R)-5-(2-amino-6-chloropurin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 91338447
[(3R,4R,5R)-2-(6-benzamidopurin-9-yl)-5-ethyl-4-methyl-3-prop-2-enyloxolan-3-yl] benzoate;[(3R,4R,5R)-3-benzoyloxy-5-ethyl-4-methyl-3-prop-2-enyloxolan-2-yl] benzoate;methane
CID 161436911
[(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 66804722
[(2R,3S,5R)-3,4-dibenzoyloxy-5-(6-chloro-2-iodopurin-9-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 58981367
[(3S,4S,5R)-5-ethyl-3-(hydroxymethyl)-3,4-dimethyloxolan-2-yl] benzoate
CID 160965809
[(3R,4R,5R)-3-benzoyloxy-3-ethenyl-5-ethyl-4-methyloxolan-2-yl] benzoate
CID 58341408
[(2R,4R,5R)-5-(2-acetamido-6-oxo-1H-purin-9-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 137216248
[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dibenzoyloxy-4-methyloxolan-2-yl]methyl benzoate
CID 67175371
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 141110067
acetonitrile;[(2R,3S,5R)-2-(2-amino-6-chloropurin-9-yl)-4-benzoyloxy-5-ethyl-3-methyloxolan-3-yl]methyl benzoate;[(3S,4S,5R)-2-benzoyloxy-5-ethyl-3,4-dimethyloxolan-3-yl]methyl benzoate;6-chloro-7H-purin-2-amine
CID 160547772

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate (CID 90349246) is [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate is CC[C@H]1O[C@@H](n2cnc(C#N)c2C#N)[C@](C)(OC(=O)c2ccccc2)[C@@H]1C.
What is the InChIKey of [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate?
The InChIKey is TXJRKGMJOXZYRT-XWYOBAOASA-N. The full InChI is InChI=1S/C20H20N4O3/c1-4-17-13(2)20(3,27-18(25)14-8-6-5-7-9-14)19(26-17)24-12-23-15(10-21)16(24)11-22/h5-9,12-13,17,19H,4H2,1-3H3/t13-,17-,19-,20-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate?
[(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate has a molecular weight of 364.41 g/mol, XLogP of 3.19, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-(4,5-dicyanoimidazol-1-yl)-5-ethyl-3,4-dimethyloxolan-3-yl] benzoate is sourced from PubChem (CID 90349246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).