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

C18H25NO3S — CID 59980800

IUPAC(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)14-7-9-16(10-8-14)23(21,22)19-15(12-20)11-13-5-4-6-17(13)19/h7-10,12-13,15,17H,4-6,11H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyGJCHXHUPESVXBB-FRFSOERESA-N
MW335.47 g/mol
LogP3.11
Rot. Bonds3

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

(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (PubChem CID 59980800) has the molecular formula C18H25NO3S and a molecular weight of 335.47 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
PubChem CID59980800
Molecular FormulaC18H25NO3S
Molecular Weight335.47 g/mol
Exact Mass335.16
IUPAC Name(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1
InChIInChI=1S/C18H25NO3S/c1-18(2,3)14-7-9-16(10-8-14)23(21,22)19-15(12-20)11-13-5-4-6-17(13)19/h7-10,12-13,15,17H,4-6,11H2,1-3H3/t13-,15-,17-/m1/s1
InChIKeyGJCHXHUPESVXBB-FRFSOERESA-N
XLogP3.11
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.47
LogP ≤ 53.11
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

(5S)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583393
(1S,2S,6R,9S,10R)-5-(4-methylphenyl)sulfonyl-5-azatetracyclo[8.2.1.02,6.02,9]tridec-11-en-3-one
CID 102478669
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
(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
(5R)-1-(4-methylphenyl)sulfonyl-1-azaspiro[4.4]nonan-9-one
CID 101583395
2-[2-(4-Methylphenyl)sulfonyl-2-azaspiro[4.5]decan-3-yl]acetaldehyde
CID 134833091
(3aS,6R,6aR)-1-(4-methylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-6-carbaldehyde
CID 134833159
2-[(2S,5R)-1-(4-methylphenyl)sulfonyl-5-propan-2-ylpyrrolidin-2-yl]acetaldehyde
CID 134833469
N,4-dimethyl-N-[(2R,3R)-1-oxo-3-phenylpent-4-en-2-yl]benzenesulfonamide
CID 134954317
(1R,5S)-5-methyl-1-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidin-2-yl]methyl]cyclohex-3-ene-1-carbaldehyde
CID 134955834

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The IUPAC name of (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde (CID 59980800) is (2R,3aR,6aR)-1-(4-tert-butylphenyl)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-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The canonical SMILES for (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.
What is the InChIKey of (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
The InChIKey is GJCHXHUPESVXBB-FRFSOERESA-N. The full InChI is InChI=1S/C18H25NO3S/c1-18(2,3)14-7-9-16(10-8-14)23(21,22)19-15(12-20)11-13-5-4-6-17(13)19/h7-10,12-13,15,17H,4-6,11H2,1-3H3/t13-,15-,17-/m1/s1.
What are the key properties of (2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde?
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde has a molecular weight of 335.47 g/mol, XLogP of 3.11, 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-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde is sourced from PubChem (CID 59980800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).