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

C16H21F3N2O4S — CID 162054328

IUPAC(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.O=C[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S.CH5NO/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;1-2-3/h4-7,9-10,12,14H,1-3,8H2;2-3H,1H3/t10-,12-,14-;/m1./s1
InChIKeyYYYZNBZHMIAZHY-SRVRJAHMSA-N
MW394.42 g/mol
LogP2.43
Rot. Bonds3

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

(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine (PubChem CID 162054328) has the molecular formula C16H21F3N2O4S and a molecular weight of 394.42 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;N-methylhydroxylamine.

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;N-methylhydroxylamine
PubChem CID162054328
Molecular FormulaC16H21F3N2O4S
Molecular Weight394.42 g/mol
Exact Mass394.12
IUPAC Name(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCNO.O=C[C@H]1C[C@H]2CCC[C@H]2N1S(=O)(=O)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C15H16F3NO3S.CH5NO/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;1-2-3/h4-7,9-10,12,14H,1-3,8H2;2-3H,1H3/t10-,12-,14-;/m1./s1
InChIKeyYYYZNBZHMIAZHY-SRVRJAHMSA-N
XLogP2.43
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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-carbaldehyde
CID 59980804
[(2S)-5-[[(3aS,4S,6aR)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 87399571
[5-[[(4S,6aS)-2-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]-1-oxopentan-2-yl]-methylcarbamic acid
CID 117898482
N-hydroxy-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 72412467
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 58751629
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,6aR)-1-(4-tert-butylphenyl)sulfonyl-N-hydroxy-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 89099093
(2R,3aR,6aR)-N-hydroxy-1-(4-methylphenyl)sulfinyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 117742858
(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,3aR,6aR)-1-(4-methylsulfonylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
CID 159057686

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;N-methylhydroxylamine?
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;N-methylhydroxylamine (CID 162054328) is (2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine.
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;N-methylhydroxylamine?
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;N-methylhydroxylamine is CNO.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;N-methylhydroxylamine?
The InChIKey is YYYZNBZHMIAZHY-SRVRJAHMSA-N. The full InChI is InChI=1S/C15H16F3NO3S.CH5NO/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;1-2-3/h4-7,9-10,12,14H,1-3,8H2;2-3H,1H3/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;N-methylhydroxylamine?
(2R,3aR,6aR)-1-[4-(trifluoromethyl)phenyl]sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine has a molecular weight of 394.42 g/mol, XLogP of 2.43, 3 rotatable bonds, 2 hydrogen bond donors, and 5 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;N-methylhydroxylamine is sourced from PubChem (CID 162054328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).