[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

C20H23NO7S — CID 15891768

IUPAC[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)C1=C(O)[C@H](OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C20H23NO7S/c1-12-5-7-14(8-6-12)29(26,27)21-11-3-4-15(21)20(25)28-17-10-9-16(23)18(13(2)22)19(17)24/h5-8,15,17,24H,3-4,9-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyNVAHTNMGVHFFFU-DOTOQJQBSA-N
MW421.47 g/mol
LogP1.82
Rot. Bonds5

About [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate

[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (PubChem CID 15891768) has the molecular formula C20H23NO7S and a molecular weight of 421.47 g/mol. Its IUPAC name is [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
PubChem CID15891768
Molecular FormulaC20H23NO7S
Molecular Weight421.47 g/mol
Exact Mass421.12
IUPAC Name[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
SMILESCC(=O)C1=C(O)[C@H](OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CCC1=O
InChIInChI=1S/C20H23NO7S/c1-12-5-7-14(8-6-12)29(26,27)21-11-3-4-15(21)20(25)28-17-10-9-16(23)18(13(2)22)19(17)24/h5-8,15,17,24H,3-4,9-11H2,1-2H3/t15-,17+/m0/s1
InChIKeyNVAHTNMGVHFFFU-DOTOQJQBSA-N
XLogP1.82
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 25421169
ethane;(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylic acid
CID 143806899
[(1R,3aR,6aR)-1,2,3,3a,4,6a-hexahydropentalen-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 10915768
methyl (2R)-1-(4-methylphenyl)sulfonylazetidine-2-carboxylate
CID 102306773
methyl 1-(4-acetylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 3866930
[(3S)-thiolan-3-yl] (2R)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxylate
CID 98754010
1-[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 12643847
[(1S)-1-cyanoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907611
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11925468
[2-(cyclopropylamino)-2-oxoethyl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate
CID 11907586
(2R)-N-(4-methylphenyl)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 1084740
N,N-diethyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxamide
CID 15318368

Frequently Asked Questions

What is the IUPAC name of [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The IUPAC name of [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate (CID 15891768) is [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The canonical SMILES for [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is CC(=O)C1=C(O)[C@H](OC(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc(C)cc2)CCC1=O.
What is the InChIKey of [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
The InChIKey is NVAHTNMGVHFFFU-DOTOQJQBSA-N. The full InChI is InChI=1S/C20H23NO7S/c1-12-5-7-14(8-6-12)29(26,27)21-11-3-4-15(21)20(25)28-17-10-9-16(23)18(13(2)22)19(17)24/h5-8,15,17,24H,3-4,9-11H2,1-2H3/t15-,17+/m0/s1.
What are the key properties of [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate?
[(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate has a molecular weight of 421.47 g/mol, XLogP of 1.82, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-3-acetyl-2-hydroxy-4-oxocyclohex-2-en-1-yl] (2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carboxylate is sourced from PubChem (CID 15891768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).