[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

C19H19NO3S — CID 10947841

IUPAC[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1Sc1ccccc1
InChIInChI=1S/C19H19NO3S/c1-14(21)23-17-12-18(22)20(13-15-8-4-2-5-9-15)19(17)24-16-10-6-3-7-11-16/h2-11,17,19H,12-13H2,1H3/t17-,19?/m0/s1
InChIKeyLOVWWFKZGJINGS-KKFHFHRHSA-N
MW341.43 g/mol
LogP3.47
Rot. Bonds5

About [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 10947841) has the molecular formula C19H19NO3S and a molecular weight of 341.43 g/mol. Its IUPAC name is [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID10947841
Molecular FormulaC19H19NO3S
Molecular Weight341.43 g/mol
Exact Mass341.11
IUPAC Name[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESCC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1Sc1ccccc1
InChIInChI=1S/C19H19NO3S/c1-14(21)23-17-12-18(22)20(13-15-8-4-2-5-9-15)19(17)24-16-10-6-3-7-11-16/h2-11,17,19H,12-13H2,1H3/t17-,19?/m0/s1
InChIKeyLOVWWFKZGJINGS-KKFHFHRHSA-N
XLogP3.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3S,4S)-4-acetyloxy-5-oxo-1-(5-phenylpent-4-ynyl)-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 14238949
(4S,5R)-1-benzyl-4-hydroxy-5-phenylsulfanylpyrrolidin-2-one
CID 11822682
1-Benzyl-5-phenylsulfanylpyrrolidin-2-one
CID 13977393
1-[Phenyl(phenylsulfanyl)methyl]pyrrolidin-2-one
CID 123241673
(4S,5R)-1-benzyl-5-[dimethylidene(phenyl)-lambda6-sulfanyl]-4-hydroxypyrrolidin-2-one
CID 134864004
[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
CID 134918503
[2-[(3-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55312607
[1-[(3-Fluorophenyl)methyl-methylamino]-1-oxopropan-2-yl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55373234
[2-[(2-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55398771
[2-[(2-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 55400182
[2-[(2-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 55401966
[2-[(2-Fluorophenyl)methyl-methylamino]-2-oxoethyl] 2-phenylsulfanylpropanoate
CID 55402201

Frequently Asked Questions

What is the IUPAC name of [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (CID 10947841) is [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is CC(=O)O[C@H]1CC(=O)N(Cc2ccccc2)C1Sc1ccccc1.
What is the InChIKey of [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is LOVWWFKZGJINGS-KKFHFHRHSA-N. The full InChI is InChI=1S/C19H19NO3S/c1-14(21)23-17-12-18(22)20(13-15-8-4-2-5-9-15)19(17)24-16-10-6-3-7-11-16/h2-11,17,19H,12-13H2,1H3/t17-,19?/m0/s1.
What are the key properties of [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 341.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-benzyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 10947841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).