(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

C20H25NO3S — CID 11681982

IUPAC(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESC=C(C)[C@@H]1C(=O)C(=C(C)C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C20H25NO3S/c1-12(2)18-16-10-21(11-17(16)19(13(3)4)20(18)22)25(23,24)15-8-6-14(5)7-9-15/h6-9,16-18H,1,10-11H2,2-5H3/t16-,17+,18+/m1/s1
InChIKeyFTZGYWABMUQOQT-SQNIBIBYSA-N
MW359.49 g/mol
LogP3.34
Rot. Bonds3

About (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one

(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (PubChem CID 11681982) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.

Molecular Properties

Compound Name(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
PubChem CID11681982
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC Name(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one
SMILESC=C(C)[C@@H]1C(=O)C(=C(C)C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12
InChIInChI=1S/C20H25NO3S/c1-12(2)18-16-10-21(11-17(16)19(13(3)4)20(18)22)25(23,24)15-8-6-14(5)7-9-15/h6-9,16-18H,1,10-11H2,2-5H3/t16-,17+,18+/m1/s1
InChIKeyFTZGYWABMUQOQT-SQNIBIBYSA-N
XLogP3.34
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-(4-Methylphenyl)sulfonyl-4-phenyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11783164
(6aS)-2-(4-methylphenyl)sulfonyl-4-[4-(trifluoromethyl)phenyl]-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 102146010
(3aS)-2-(4-methylphenyl)sulfonyl-3-propyl-3a-(trifluoromethyl)-3,4-dihydro-1H-cyclopenta[c]pyrrol-5-one
CID 139250890
4-Methyl-2-(4-methylphenyl)sulfonyl-1,3,6,6a-tetrahydrocyclopenta[c]pyrrol-5-one
CID 11022665
[(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
(3aR,7aS)-2-(4-methylphenyl)sulfonyl-6,7-diphenyl-3,3a,4,7a-tetrahydro-1H-isoindol-5-one
CID 101518539
(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
[(3R,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]-(4-methylphenyl)methanone
CID 139091582
2-(4-Methylphenyl)sulfonyl-4,6-diphenyl-1,3-dihydrocyclopenta[c]pyrrol-5-one
CID 166447950

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The IUPAC name of (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one (CID 11681982) is (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one.
What is the SMILES notation for (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The canonical SMILES for (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is C=C(C)[C@@H]1C(=O)C(=C(C)C)[C@H]2CN(S(=O)(=O)c3ccc(C)cc3)C[C@@H]12.
What is the InChIKey of (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
The InChIKey is FTZGYWABMUQOQT-SQNIBIBYSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-12(2)18-16-10-21(11-17(16)19(13(3)4)20(18)22)25(23,24)15-8-6-14(5)7-9-15/h6-9,16-18H,1,10-11H2,2-5H3/t16-,17+,18+/m1/s1.
What are the key properties of (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one?
(3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one has a molecular weight of 359.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-2-(4-methylphenyl)sulfonyl-4-propan-2-ylidene-6-prop-1-en-2-yl-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-5-one is sourced from PubChem (CID 11681982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).