2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate

C21H38INO5Si — CID 89079328

IUPAC2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@]1(O)CI
InChIInChI=1S/C21H38INO5Si/c1-5-9-16-18(25)23-21(20(16,27)14-22,17(24)15-10-7-6-8-11-15)19(26)28-12-13-29(2,3)4/h15-17,24,27H,5-14H2,1-4H3,(H,23,25)/t16-,17-,20-,21-/m0/s1
InChIKeyABWOAOUFRSGTTP-USNOLKROSA-N
MW539.53 g/mol
LogP3.26
Rot. Bonds9

About 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate

2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate (PubChem CID 89079328) has the molecular formula C21H38INO5Si and a molecular weight of 539.53 g/mol. Its IUPAC name is 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate
PubChem CID89079328
Molecular FormulaC21H38INO5Si
Molecular Weight539.53 g/mol
Exact Mass539.16
IUPAC Name2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate
SMILESCCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@]1(O)CI
InChIInChI=1S/C21H38INO5Si/c1-5-9-16-18(25)23-21(20(16,27)14-22,17(24)15-10-7-6-8-11-15)19(26)28-12-13-29(2,3)4/h15-17,24,27H,5-14H2,1-4H3,(H,23,25)/t16-,17-,20-,21-/m0/s1
InChIKeyABWOAOUFRSGTTP-USNOLKROSA-N
XLogP3.26
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.53
LogP ≤ 53.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate?
The IUPAC name of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate (CID 89079328) is 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate.
What is the SMILES notation for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate?
The canonical SMILES for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate is CCC[C@H]1C(=O)N[C@](C(=O)OCC[Si](C)(C)C)([C@@H](O)C2CCCCC2)[C@]1(O)CI.
What is the InChIKey of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate?
The InChIKey is ABWOAOUFRSGTTP-USNOLKROSA-N. The full InChI is InChI=1S/C21H38INO5Si/c1-5-9-16-18(25)23-21(20(16,27)14-22,17(24)15-10-7-6-8-11-15)19(26)28-12-13-29(2,3)4/h15-17,24,27H,5-14H2,1-4H3,(H,23,25)/t16-,17-,20-,21-/m0/s1.
What are the key properties of 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate?
2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate has a molecular weight of 539.53 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-trimethylsilylethyl (2R,3S,4R)-2-[(S)-cyclohexyl(hydroxy)methyl]-3-hydroxy-3-(iodomethyl)-5-oxo-4-propylpyrrolidine-2-carboxylate is sourced from PubChem (CID 89079328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).