[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

C16H17NO3S — CID 134918503

IUPAC[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESC=C=CCN1C(=O)C[C@H](OC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-4-10-17-15(19)11-14(20-12(2)18)16(17)21-13-8-6-5-7-9-13/h4-9,14,16H,1,10-11H2,2H3/t14-,16?/m0/s1
InChIKeyXUWDIYLRDPKMCZ-LBAUFKAWSA-N
MW303.38 g/mol
LogP2.61
Rot. Bonds5

About [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate

[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (PubChem CID 134918503) has the molecular formula C16H17NO3S and a molecular weight of 303.38 g/mol. Its IUPAC name is [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.

Molecular Properties

Compound Name[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
PubChem CID134918503
Molecular FormulaC16H17NO3S
Molecular Weight303.38 g/mol
Exact Mass303.09
IUPAC Name[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate
SMILESC=C=CCN1C(=O)C[C@H](OC(C)=O)C1Sc1ccccc1
InChIInChI=1S/C16H17NO3S/c1-3-4-10-17-15(19)11-14(20-12(2)18)16(17)21-13-8-6-5-7-9-13/h4-9,14,16H,1,10-11H2,2H3/t14-,16?/m0/s1
InChIKeyXUWDIYLRDPKMCZ-LBAUFKAWSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The IUPAC name of [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate (CID 134918503) is [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate.
What is the SMILES notation for [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The canonical SMILES for [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is C=C=CCN1C(=O)C[C@H](OC(C)=O)C1Sc1ccccc1.
What is the InChIKey of [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
The InChIKey is XUWDIYLRDPKMCZ-LBAUFKAWSA-N. The full InChI is InChI=1S/C16H17NO3S/c1-3-4-10-17-15(19)11-14(20-12(2)18)16(17)21-13-8-6-5-7-9-13/h4-9,14,16H,1,10-11H2,2H3/t14-,16?/m0/s1.
What are the key properties of [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate?
[(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate has a molecular weight of 303.38 g/mol, XLogP of 2.61, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-buta-2,3-dienyl-5-oxo-2-phenylsulfanylpyrrolidin-3-yl] acetate is sourced from PubChem (CID 134918503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).