(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde

C15H19NO3S — CID 134833159

IUPAC(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC[C@@H](C=O)[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-11-2-6-14(7-3-11)20(18,19)16-9-8-12-4-5-13(10-17)15(12)16/h2-3,6-7,10,12-13,15H,4-5,8-9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyPWPXBGUIGSMFRO-KCQAQPDRSA-N
MW293.39 g/mol
LogP1.98
Rot. Bonds3

About (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde

(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde (PubChem CID 134833159) has the molecular formula C15H19NO3S and a molecular weight of 293.39 g/mol. Its IUPAC name is (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde.

Molecular Properties

Compound Name(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
PubChem CID134833159
Molecular FormulaC15H19NO3S
Molecular Weight293.39 g/mol
Exact Mass293.11
IUPAC Name(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
SMILESCc1ccc(S(=O)(=O)N2CC[C@@H]3CC[C@@H](C=O)[C@@H]32)cc1
InChIInChI=1S/C15H19NO3S/c1-11-2-6-14(7-3-11)20(18,19)16-9-8-12-4-5-13(10-17)15(12)16/h2-3,6-7,10,12-13,15H,4-5,8-9H2,1H3/t12-,13-,15+/m0/s1
InChIKeyPWPXBGUIGSMFRO-KCQAQPDRSA-N
XLogP1.98
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
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

Computed Properties (RDKit)

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

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Related Compounds

4-[(2S)-2-methylpyrrolidin-1-yl]sulfonylbenzaldehyde
CID 155923744
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980804
(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
(3S,4S)-4-ethenyl-1-(4-methylphenyl)sulfonylpyrrolidine-3-carbaldehyde
CID 23731210
1-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]but-3-en-2-one
CID 45112188
7-(4-Methylphenyl)sulfonyl-7-azabicyclo[2.2.1]heptane-2-carbaldehyde
CID 74078527
2-[2-(4-Methylphenyl)sulfonyl-2-azabicyclo[3.1.0]hexan-1-yl]acetaldehyde
CID 101416824
2-[(3S)-4-methylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]acetaldehyde
CID 101487076
(3S,4R)-1-(4-methylphenyl)sulfonyl-4-prop-1-en-2-ylpyrrolidine-3-carbaldehyde
CID 102109583
(3R,4R)-4-isopropyl-1-tosylpyrrolidine-3-carbaldehyde
CID 127053526

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde?
The IUPAC name of (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde (CID 134833159) is (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde.
What is the SMILES notation for (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde?
The canonical SMILES for (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde is Cc1ccc(S(=O)(=O)N2CC[C@@H]3CC[C@@H](C=O)[C@@H]32)cc1.
What is the InChIKey of (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde?
The InChIKey is PWPXBGUIGSMFRO-KCQAQPDRSA-N. The full InChI is InChI=1S/C15H19NO3S/c1-11-2-6-14(7-3-11)20(18,19)16-9-8-12-4-5-13(10-17)15(12)16/h2-3,6-7,10,12-13,15H,4-5,8-9H2,1H3/t12-,13-,15+/m0/s1.
What are the key properties of (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde?
(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde has a molecular weight of 293.39 g/mol, XLogP of 1.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde is sourced from PubChem (CID 134833159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).