[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate

C19H25NO3SSi — CID 101345374

IUPAC[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CCSc2ccccc2)[C@@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H25NO3SSi/c1-15(21)23-18-14-19(22)20(17(18)10-13-25(2,3)4)11-12-24-16-8-6-5-7-9-16/h5-9,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeySQJXZDGAAOKWLP-MSOLQXFVSA-N
MW375.57 g/mol
LogP3.19
Rot. Bonds5

About [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate

[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate (PubChem CID 101345374) has the molecular formula C19H25NO3SSi and a molecular weight of 375.57 g/mol. Its IUPAC name is [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate
PubChem CID101345374
Molecular FormulaC19H25NO3SSi
Molecular Weight375.57 g/mol
Exact Mass375.13
IUPAC Name[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(CCSc2ccccc2)[C@@H]1C#C[Si](C)(C)C
InChIInChI=1S/C19H25NO3SSi/c1-15(21)23-18-14-19(22)20(17(18)10-13-25(2,3)4)11-12-24-16-8-6-5-7-9-16/h5-9,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1
InChIKeySQJXZDGAAOKWLP-MSOLQXFVSA-N
XLogP3.19
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.57
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3S)-2-acetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 10637302
1-(2-phenylsulfanylethyl)azepane-2,7-dione
CID 112731273
(2S,6S)-2,6-dimethyl-4-(2-phenylsulfanylethyl)morpholine
CID 7380570
(2-methyl-6-phenylsulfanyloxan-3-yl) acetate
CID 58766983
prop-2-enyl 5-methyl-1-(2-phenylsulfanylethyl)triazole-4-carboxylate
CID 103114427
(4S)-1-methyl-2-oxo-8-(2-phenylsulfanylethyl)-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 97208323
1-(2-phenylsulfanylethyl)pyrrolidine-3,4-diol
CID 106672594
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
2-methyl-1-(2-phenylsulfanylethyl)pyrrolidine-3-carboxylic acid
CID 79370157
[(2R,3S)-1-(2-cyanoethyl)-2-[2-(methoxymethyl)naphthalen-1-yl]-5-oxopyrrolidin-3-yl] acetate
CID 101008250
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(phenylsulfanylmethyl)oxan-2-yl]methyl acetate
CID 122377810
[(1R,2S,3R,5R)-2-[dimethyl(phenyl)silyl]-6-oxo-3-bicyclo[3.2.0]heptanyl] acetate
CID 134849753

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate?
The IUPAC name of [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate (CID 101345374) is [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate.
What is the SMILES notation for [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate?
The canonical SMILES for [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CC(=O)N(CCSc2ccccc2)[C@@H]1C#C[Si](C)(C)C.
What is the InChIKey of [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate?
The InChIKey is SQJXZDGAAOKWLP-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H25NO3SSi/c1-15(21)23-18-14-19(22)20(17(18)10-13-25(2,3)4)11-12-24-16-8-6-5-7-9-16/h5-9,17-18H,11-12,14H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate?
[(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate has a molecular weight of 375.57 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-5-oxo-1-(2-phenylsulfanylethyl)-2-(2-trimethylsilylethynyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 101345374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).