1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one

C20H29NO3S — CID 101362851

IUPAC1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C
InChIInChI=1S/C20H29NO3S/c1-4-5-9-19(22)20-15(3)21(18-8-6-7-17(18)20)25(23,24)16-12-10-14(2)11-13-16/h10-13,15,17-18,20H,4-9H2,1-3H3/t15-,17+,18-,20+/m1/s1
InChIKeyXQWBPZCOFXTZNV-QEEHTWDDSA-N
MW363.52 g/mol
LogP3.93
Rot. Bonds6

About 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one

1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one (PubChem CID 101362851) has the molecular formula C20H29NO3S and a molecular weight of 363.52 g/mol. Its IUPAC name is 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one.

Molecular Properties

Compound Name1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
PubChem CID101362851
Molecular FormulaC20H29NO3S
Molecular Weight363.52 g/mol
Exact Mass363.19
IUPAC Name1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one
SMILESCCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C
InChIInChI=1S/C20H29NO3S/c1-4-5-9-19(22)20-15(3)21(18-8-6-7-17(18)20)25(23,24)16-12-10-14(2)11-13-16/h10-13,15,17-18,20H,4-9H2,1-3H3/t15-,17+,18-,20+/m1/s1
InChIKeyXQWBPZCOFXTZNV-QEEHTWDDSA-N
XLogP3.93
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.52
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one with MolForge

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Related Compounds

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CID 134154388
2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(3S,3aR,6aR)-2-(4-methylphenyl)sulfonyl-3-phenyl-3a-(trifluoromethyl)-3,4,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250876
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
1-[(1S,5R)-8-(4-methylphenyl)sulfonyl-8-azabicyclo[3.2.1]oct-2-en-2-yl]ethanone
CID 10686030
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
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CID 12997090
[(3S,4R)-1-(4-methylphenyl)sulfonyl-4-[(E)-prop-1-enyl]pyrrolidin-3-yl]-phenylmethanone
CID 46930113
(3aR,7aS)-6,7-dibutyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518537
(3aR,7aS)-7-butyl-2-(4-methylphenyl)sulfonyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518538
(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
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CID 101765038

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The IUPAC name of 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one (CID 101362851) is 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one.
What is the SMILES notation for 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The canonical SMILES for 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one is CCCCC(=O)[C@@H]1[C@H]2CCC[C@H]2N(S(=O)(=O)c2ccc(C)cc2)[C@@H]1C.
What is the InChIKey of 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
The InChIKey is XQWBPZCOFXTZNV-QEEHTWDDSA-N. The full InChI is InChI=1S/C20H29NO3S/c1-4-5-9-19(22)20-15(3)21(18-8-6-7-17(18)20)25(23,24)16-12-10-14(2)11-13-16/h10-13,15,17-18,20H,4-9H2,1-3H3/t15-,17+,18-,20+/m1/s1.
What are the key properties of 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one?
1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one has a molecular weight of 363.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,3R,3aR,6aR)-2-methyl-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-3-yl]pentan-1-one is sourced from PubChem (CID 101362851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).