prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

C22H24N4O7S — CID 54080198

IUPACprop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N4O7S/c1-3-12-32-22(29)25-14-16(33-34(2,30)31)13-15(25)8-10-24-11-9-23-21(24)26-19(27)17-6-4-5-7-18(17)20(26)28/h3-7,9,11,15-16H,1,8,10,12-14H2,2H3/t15-,16-/m1/s1
InChIKeyMMOGWIYKXZTNJQ-HZPDHXFCSA-N
MW488.52 g/mol
LogP1.82
Rot. Bonds8

About prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate

prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (PubChem CID 54080198) has the molecular formula C22H24N4O7S and a molecular weight of 488.52 g/mol. Its IUPAC name is prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
PubChem CID54080198
Molecular FormulaC22H24N4O7S
Molecular Weight488.52 g/mol
Exact Mass488.14
IUPAC Nameprop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate
SMILESC=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H24N4O7S/c1-3-12-32-22(29)25-14-16(33-34(2,30)31)13-15(25)8-10-24-11-9-23-21(24)26-19(27)17-6-4-5-7-18(17)20(26)28/h3-7,9,11,15-16H,1,8,10,12-14H2,2H3/t15-,16-/m1/s1
InChIKeyMMOGWIYKXZTNJQ-HZPDHXFCSA-N
XLogP1.82
TPSA128.11 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

Ethyl 5-(1,3-dioxoisoindol-2-yl)-2,2-difluoro-3-(imidazole-1-carbothioyloxy)pentanoate
CID 176028200
[1-[2-[2-(1,3-Dioxoisoindol-2-yl)imidazol-1-yl]ethyl]pyrrolidin-3-yl] methanesulfonate
CID 139716807
5-[5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 5252413
ethyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
CID 10499313
ethyl 4-[(2R,5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
CID 10642824
tert-butyl 4-[(2S,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
CID 10872995
ethyl 4-[(2R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
CID 11046865
5-[(2R,5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 11090750
5-[(2S,5S)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]-N,N-dimethylimidazole-1-sulfonamide
CID 11143918
tert-butyl 4-[(2R,5R)-5-[(1,3-dioxoisoindol-2-yl)methyl]oxolan-2-yl]imidazole-1-carboxylate
CID 11784273
5-(4-Imidazol-1-ylpiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 56253074
2-(1,3-Dioxoisoindolin-2-yl)ethyl 1H-imidazole-1-carboxylate
CID 168443613

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The IUPAC name of prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate (CID 54080198) is prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The canonical SMILES for prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is C=CCOC(=O)N1C[C@H](OS(C)(=O)=O)C[C@H]1CCn1ccnc1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
The InChIKey is MMOGWIYKXZTNJQ-HZPDHXFCSA-N. The full InChI is InChI=1S/C22H24N4O7S/c1-3-12-32-22(29)25-14-16(33-34(2,30)31)13-15(25)8-10-24-11-9-23-21(24)26-19(27)17-6-4-5-7-18(17)20(26)28/h3-7,9,11,15-16H,1,8,10,12-14H2,2H3/t15-,16-/m1/s1.
What are the key properties of prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate?
prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate has a molecular weight of 488.52 g/mol, XLogP of 1.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (2R,4R)-2-[2-[2-(1,3-dioxoisoindol-2-yl)imidazol-1-yl]ethyl]-4-methylsulfonyloxypyrrolidine-1-carboxylate is sourced from PubChem (CID 54080198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).