4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile

C15H16N2O3S — CID 59980798

IUPAC4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H16N2O3S/c16-9-11-4-6-14(7-5-11)21(19,20)17-13(10-18)8-12-2-1-3-15(12)17/h4-7,10,12-13,15H,1-3,8H2/t12-,13-,15-/m1/s1
InChIKeyBJEMJECOPJQLRL-UMVBOHGHSA-N
MW304.37 g/mol
LogP1.69
Rot. Bonds3

About 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile

4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile (PubChem CID 59980798) has the molecular formula C15H16N2O3S and a molecular weight of 304.37 g/mol. Its IUPAC name is 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile.

Molecular Properties

Compound Name4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile
PubChem CID59980798
Molecular FormulaC15H16N2O3S
Molecular Weight304.37 g/mol
Exact Mass304.09
IUPAC Name4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C15H16N2O3S/c16-9-11-4-6-14(7-5-11)21(19,20)17-13(10-18)8-12-2-1-3-15(12)17/h4-7,10,12-13,15H,1-3,8H2/t12-,13-,15-/m1/s1
InChIKeyBJEMJECOPJQLRL-UMVBOHGHSA-N
XLogP1.69
TPSA78.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile?
The IUPAC name of 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile (CID 59980798) is 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile.
What is the SMILES notation for 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile?
The canonical SMILES for 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile is N#Cc1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.
What is the InChIKey of 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile?
The InChIKey is BJEMJECOPJQLRL-UMVBOHGHSA-N. The full InChI is InChI=1S/C15H16N2O3S/c16-9-11-4-6-14(7-5-11)21(19,20)17-13(10-18)8-12-2-1-3-15(12)17/h4-7,10,12-13,15H,1-3,8H2/t12-,13-,15-/m1/s1.
What are the key properties of 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile?
4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile has a molecular weight of 304.37 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile is sourced from PubChem (CID 59980798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).