[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate

C15H17NO4S — CID 10357860

IUPAC[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)N1C(C)=O
InChIInChI=1S/C15H17NO4S/c1-10(17)16-12(9-20-11(2)18)8-14(15(16)19)21-13-6-4-3-5-7-13/h3-7,12,14H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyKBRFXCLZYYJZKY-GXTWGEPZSA-N
MW307.37 g/mol
LogP1.86
Rot. Bonds4

About [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate

[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate (PubChem CID 10357860) has the molecular formula C15H17NO4S and a molecular weight of 307.37 g/mol. Its IUPAC name is [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate
PubChem CID10357860
Molecular FormulaC15H17NO4S
Molecular Weight307.37 g/mol
Exact Mass307.09
IUPAC Name[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate
SMILESCC(=O)OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)N1C(C)=O
InChIInChI=1S/C15H17NO4S/c1-10(17)16-12(9-20-11(2)18)8-14(15(16)19)21-13-6-4-3-5-7-13/h3-7,12,14H,8-9H2,1-2H3/t12-,14+/m0/s1
InChIKeyKBRFXCLZYYJZKY-GXTWGEPZSA-N
XLogP1.86
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3R,4S,5S)-3,4-diacetyloxy-5-phenylsulfanyloxolan-2-yl]methyl acetate
CID 102482414
[1-acetyl-4-(phenoxycarbonyloxymethyl)azetidin-2-yl]methyl phenyl carbonate
CID 67708549
(3,4-diacetyloxy-5-hydroxy-6-phenylsulfanyloxan-2-yl)methyl acetate
CID 73077808
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(1,3-dioxoisoindol-2-yl)-6-phenylsulfanyloxan-2-yl]methyl acetate
CID 18393358
[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 99694840
[(3S,6S)-3,4,5-triacetyloxy-6-[(3R,6S)-4,5-diacetyloxy-2-(acetyloxymethyl)-6-phenylsulfanyloxan-3-yl]oxyoxan-2-yl]methyl acetate
CID 135018146
benzyl (2R,6S)-2,6-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 11002985
(3S)-5-hydroxy-3-phenylsulfanyloxolan-2-one
CID 131853660
[(3aR,6R,7R,7aR)-3-acetyl-7-acetyloxy-2-oxo-4-phenoxy-4,6,7,7a-tetrahydro-3aH-pyrano[3,4-d][1,3]oxazol-6-yl]methyl acetate
CID 122218151
[dideuterio(phenylsulfanyl)(113C)methyl] acetate
CID 11217659
fluorobenzene;[2-(hydroxymethyl)cyclopropyl]methyl acetate
CID 145013221
(1R,3S,5R)-6,6-dimethyl-3-phenylsulfanylbicyclo[3.1.1]heptan-2-one
CID 10868595

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate?
The IUPAC name of [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate (CID 10357860) is [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate.
What is the SMILES notation for [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate?
The canonical SMILES for [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate is CC(=O)OC[C@@H]1C[C@@H](Sc2ccccc2)C(=O)N1C(C)=O.
What is the InChIKey of [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate?
The InChIKey is KBRFXCLZYYJZKY-GXTWGEPZSA-N. The full InChI is InChI=1S/C15H17NO4S/c1-10(17)16-12(9-20-11(2)18)8-14(15(16)19)21-13-6-4-3-5-7-13/h3-7,12,14H,8-9H2,1-2H3/t12-,14+/m0/s1.
What are the key properties of [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate?
[(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate has a molecular weight of 307.37 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-1-acetyl-5-oxo-4-phenylsulfanylpyrrolidin-2-yl]methyl acetate is sourced from PubChem (CID 10357860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).