(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde

C21H29NO4S — CID 137288442

IUPAC(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC3CC[C@@H](C=O)C3(C)[C@@H]2C(=O)CC(C)C)cc1
InChIInChI=1S/C21H29NO4S/c1-14(2)11-19(24)20-21(4)16(7-8-17(21)13-23)12-22(20)27(25,26)18-9-5-15(3)6-10-18/h5-6,9-10,13-14,16-17,20H,7-8,11-12H2,1-4H3/t16?,17-,20-,21?/m0/s1
InChIKeyNLVFZKAYVRJUOG-ZZWQXLNQSA-N
MW391.53 g/mol
LogP3.21
Rot. Bonds6

About (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde

(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde (PubChem CID 137288442) has the molecular formula C21H29NO4S and a molecular weight of 391.53 g/mol. Its IUPAC name is (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde.

Molecular Properties

Compound Name(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde
PubChem CID137288442
Molecular FormulaC21H29NO4S
Molecular Weight391.53 g/mol
Exact Mass391.18
IUPAC Name(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC3CC[C@@H](C=O)C3(C)[C@@H]2C(=O)CC(C)C)cc1
InChIInChI=1S/C21H29NO4S/c1-14(2)11-19(24)20-21(4)16(7-8-17(21)13-23)12-22(20)27(25,26)18-9-5-15(3)6-10-18/h5-6,9-10,13-14,16-17,20H,7-8,11-12H2,1-4H3/t16?,17-,20-,21?/m0/s1
InChIKeyNLVFZKAYVRJUOG-ZZWQXLNQSA-N
XLogP3.21
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.53
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde with MolForge

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Related Compounds

(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
(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
(2S,3R)-1-(4-methylphenyl)sulfonyl-3-(2-oxopropyl)pyrrolidine-2-carbaldehyde
CID 11771281
(1S,6S,8R)-1,8-dimethyl-3-(4-methylphenyl)sulfonyl-6-prop-1-en-2-yl-3-azabicyclo[4.2.1]nonan-7-one
CID 132553161
(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
CID 134833159
(1R,5S,9R)-2-(benzenesulfonyl)-6,7-dimethyl-9-(2-oxopropyl)-2-azabicyclo[3.3.1]non-6-ene-5-carbaldehyde
CID 134834698
(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde
CID 134955834
1-(4-Tert-butylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067078
(4aS,6aS,7R,9aS)-7-ethenyl-4-(4-methylphenyl)sulfonyl-9-oxo-1,2,3,4a,5,6,7,8-octahydropentaleno[1,6a-b]pyridine-6a-carbaldehyde
CID 139050113
(1R,4R,7R,11S)-1-methyl-5-methylidene-2-(4-methylphenyl)sulfonyl-2-azatricyclo[5.3.1.04,11]undec-9-en-8-one
CID 139189316
(1Z,3S,11S)-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250215
(1Z,3R,11S)-2-methyl-5-(4-methylphenyl)sulfonyl-5-azatricyclo[9.3.0.03,7]tetradec-1-en-9-one
CID 139250216

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde?
The IUPAC name of (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde (CID 137288442) is (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde.
What is the SMILES notation for (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde?
The canonical SMILES for (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC3CC[C@@H](C=O)C3(C)[C@@H]2C(=O)CC(C)C)cc1.
What is the InChIKey of (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde?
The InChIKey is NLVFZKAYVRJUOG-ZZWQXLNQSA-N. The full InChI is InChI=1S/C21H29NO4S/c1-14(2)11-19(24)20-21(4)16(7-8-17(21)13-23)12-22(20)27(25,26)18-9-5-15(3)6-10-18/h5-6,9-10,13-14,16-17,20H,7-8,11-12H2,1-4H3/t16?,17-,20-,21?/m0/s1.
What are the key properties of (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde?
(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde has a molecular weight of 391.53 g/mol, XLogP of 3.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde is sourced from PubChem (CID 137288442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).