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

C15H16F3NO3S — CID 59980804

IUPAC(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESO=C[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)11-4-6-13(7-5-11)23(21,22)19-12(9-20)8-10-2-1-3-14(10)19/h4-7,9-10,12,14H,1-3,8H2/t10-,12-,14-/m1/s1
InChIKeyXPFWXWHMKDUBFK-MPKXVKKWSA-N
MW347.36 g/mol
LogP2.84
Rot. Bonds3

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

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (PubChem CID 59980804) has the molecular formula C15H16F3NO3S and a molecular weight of 347.36 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
PubChem CID59980804
Molecular FormulaC15H16F3NO3S
Molecular Weight347.36 g/mol
Exact Mass347.08
IUPAC Name(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESO=C[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S/c16-15(17,18)11-4-6-13(7-5-11)23(21,22)19-12(9-20)8-10-2-1-3-14(10)19/h4-7,9-10,12,14H,1-3,8H2/t10-,12-,14-/m1/s1
InChIKeyXPFWXWHMKDUBFK-MPKXVKKWSA-N
XLogP2.84
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.36
LogP ≤ 52.84
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

1-[4-(Trifluoromethyl)phenyl]sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 135067095
2-Pyrrolidinecarboxaldehyde, 1-[(4-methylphenyl)sulfonyl]-, (2S)-
CID 11459446
1-[(4-Methylphenyl)sulfonyl] 2-pyrrolidinecarboxaldehyde
CID 15614172
(2S)-1-[3-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 53640753
(2R,3aR,6aR)-N-hydroxy-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751630
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxylic acid
CID 59424870
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 162054328
(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
CID 134833159
(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidine-2-carbaldehyde
CID 166438076
(2S,5R)-5-benzyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 166443589
(2S,5S)-5-methyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 166443793
(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 166443891

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The IUPAC name of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (CID 59980804) is (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.
What is the SMILES notation for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The canonical SMILES for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is O=C[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The InChIKey is XPFWXWHMKDUBFK-MPKXVKKWSA-N. The full InChI is InChI=1S/C15H16F3NO3S/c16-15(17,18)11-4-6-13(7-5-11)23(21,22)19-12(9-20)8-10-2-1-3-14(10)19/h4-7,9-10,12,14H,1-3,8H2/t10-,12-,14-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde has a molecular weight of 347.36 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 59980804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).