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

C16H19NO3S — CID 91441504

IUPAC(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-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)C=Cc1ccccc1
InChIInChI=1S/C16H19NO3S/c18-12-15-11-14-7-4-8-16(14)17(15)21(19,20)10-9-13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14-16H,4,7-8,11H2/t14-,15-,16-/m1/s1
InChIKeyNGWKEFOWRLFEPC-BZUAXINKSA-N
MW305.40 g/mol
LogP2.43
Rot. Bonds4

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

(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (PubChem CID 91441504) has the molecular formula C16H19NO3S and a molecular weight of 305.40 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
PubChem CID91441504
Molecular FormulaC16H19NO3S
Molecular Weight305.40 g/mol
Exact Mass305.11
IUPAC Name(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-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)C=Cc1ccccc1
InChIInChI=1S/C16H19NO3S/c18-12-15-11-14-7-4-8-16(14)17(15)21(19,20)10-9-13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14-16H,4,7-8,11H2/t14-,15-,16-/m1/s1
InChIKeyNGWKEFOWRLFEPC-BZUAXINKSA-N
XLogP2.43
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.40
LogP ≤ 52.43
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

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980804
(2R,3aR,6aR)-N-hydroxy-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 10472196
4-[[(2R,3aR,6aR)-2-formyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl]sulfonyl]benzonitrile
CID 59980798
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980800
(2R,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980801
(2R,3aR,6aR)-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
CID 59980809
(2R,3aR,6aR)-N-hydroxy-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 91413479
(2R,3aR,6aR)-1-[(E)-2-phenylethenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 158835936
(2R,5R)-5-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 10757288
2-(1-Benzylsulfonylpyrrolidin-2-yl)cyclopentan-1-one
CID 79539461
1-[(E)-2-phenylethenyl]sulfonylpyrrolidine-2-carbaldehyde
CID 101100965
1-(2-Phenylethylsulfonyl)pyrrolidine-2-carbaldehyde
CID 112451091

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The IUPAC name of (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (CID 91441504) is (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.
What is the SMILES notation for (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The canonical SMILES for (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-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)C=Cc1ccccc1.
What is the InChIKey of (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The InChIKey is NGWKEFOWRLFEPC-BZUAXINKSA-N. The full InChI is InChI=1S/C16H19NO3S/c18-12-15-11-14-7-4-8-16(14)17(15)21(19,20)10-9-13-5-2-1-3-6-13/h1-3,5-6,9-10,12,14-16H,4,7-8,11H2/t14-,15-,16-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
(2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde has a molecular weight of 305.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-(2-phenylethenylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 91441504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).