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

C19H30N2O4S — CID 160722709

IUPAC(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.CNO
InChIInChI=1S/C18H25NO3S.CH5NO/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;1-2-3/h7-10,12-13,15,17H,4-6,11H2,1-3H3;2-3H,1H3/t13-,15-,17-;/m1./s1
InChIKeyRTHRPYXJWUIBEO-YOLHSKTNSA-N
MW382.53 g/mol
LogP2.71
Rot. Bonds3

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

(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine (PubChem CID 160722709) has the molecular formula C19H30N2O4S and a molecular weight of 382.53 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;N-methylhydroxylamine.

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;N-methylhydroxylamine
PubChem CID160722709
Molecular FormulaC19H30N2O4S
Molecular Weight382.53 g/mol
Exact Mass382.19
IUPAC Name(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.CNO
InChIInChI=1S/C18H25NO3S.CH5NO/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;1-2-3/h7-10,12-13,15,17H,4-6,11H2,1-3H3;2-3H,1H3/t13-,15-,17-;/m1./s1
InChIKeyRTHRPYXJWUIBEO-YOLHSKTNSA-N
XLogP2.71
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.53
LogP ≤ 52.71
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'}

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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)-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
(3R,4R)-3a-methyl-3-(3-methylbutanoyl)-2-(4-methylphenyl)sulfonyl-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-4-carbaldehyde
CID 137288442
(2S,5R)-5-tert-butyl-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbaldehyde
CID 166443891
(2R,3aR,6aR)-N-hydroxy-1-(4-phenylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carboxamide
CID 10385490
(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

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;N-methylhydroxylamine?
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;N-methylhydroxylamine (CID 160722709) is (2R,3aR,6aR)-1-(4-tert-butylphenyl)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-tert-butylphenyl)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-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine is CC(C)(C)c1ccc(S(=O)(=O)N2[C@@H]3CCC[C@@H]3C[C@@H]2C=O)cc1.CNO.
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;N-methylhydroxylamine?
The InChIKey is RTHRPYXJWUIBEO-YOLHSKTNSA-N. The full InChI is InChI=1S/C18H25NO3S.CH5NO/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;1-2-3/h7-10,12-13,15,17H,4-6,11H2,1-3H3;2-3H,1H3/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;N-methylhydroxylamine?
(2R,3aR,6aR)-1-(4-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine has a molecular weight of 382.53 g/mol, XLogP of 2.71, 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-tert-butylphenyl)sulfonyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-2-carbaldehyde;N-methylhydroxylamine is sourced from PubChem (CID 160722709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).