(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one

C15H19NO3S — CID 11173894

IUPAC(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](C)CC(=O)[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-10-3-5-12(6-4-10)20(18,19)16-8-7-13-11(2)9-14(17)15(13)16/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+,15+/m0/s1
InChIKeyHVRJRBDELXTNSQ-NJZAAPMLSA-N
MW293.39 g/mol
LogP1.98
Rot. Bonds2

About (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one

(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one (PubChem CID 11173894) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one.

Molecular Properties

Compound Name(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
PubChem CID11173894
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](C)CC(=O)[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-10-3-5-12(6-4-10)20(18,19)16-8-7-13-11(2)9-14(17)15(13)16/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+,15+/m0/s1
InChIKeyHVRJRBDELXTNSQ-NJZAAPMLSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one with MolForge

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Launch Full Analysis

Related Compounds

1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
N,4-dimethyl-N-[(1S,5R,6S)-7-oxo-6-bicyclo[3.2.0]heptanyl]benzenesulfonamide
CID 12995808
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
4-Butyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11450438
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980804
1-[1-(4-Methylphenyl)sulfonylpyrrolidin-2-yl]ethanone
CID 12643844
(6aR)-4-methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 10827437
1-(4-Methylphenyl)sulfonyl-2,3,4,5-tetrahydrocyclopenta[b]pyrrol-6-one
CID 10956801
(3aR,8Z,9aS)-2-(4-methylphenyl)sulfonyl-3,3a,4,6,7,9a-hexahydro-1H-cycloocta[c]pyrrol-5-one
CID 11359085
(3R,3aS)-3,6-dimethyl-2-(4-methylphenyl)sulfonyl-1,3,3a,4-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11381199

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one?
The IUPAC name of (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one (CID 11173894) is (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one.
What is the SMILES notation for (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one?
The canonical SMILES for (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one is Cc1ccc(S(=O)(=O)N2CC[C@@H]3[C@@H](C)CC(=O)[C@@H]32)cc1.
What is the InChIKey of (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one?
The InChIKey is HVRJRBDELXTNSQ-NJZAAPMLSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-10-3-5-12(6-4-10)20(18,19)16-8-7-13-11(2)9-14(17)15(13)16/h3-6,11,13,15H,7-9H2,1-2H3/t11-,13+,15+/m0/s1.
What are the key properties of (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one?
(3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one has a molecular weight of 293.39 g/mol, XLogP of 1.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,6aR)-4-methyl-1-(4-methylphenyl)sulfonyl-2,3,3a,4,5,6a-hexahydrocyclopenta[b]pyrrol-6-one is sourced from PubChem (CID 11173894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).