(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

C12H24N2O2S — CID 97378532

IUPAC(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2CC(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-17(15,16)14-8-6-11-12(14)5-7-13(11)9-10(2)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNPXUQSIAROKEDY-NWDGAFQWSA-N
MW260.40 g/mol
LogP1.14
Rot. Bonds4

About (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole

(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (PubChem CID 97378532) has the molecular formula C12H24N2O2S and a molecular weight of 260.40 g/mol. Its IUPAC name is (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
PubChem CID97378532
Molecular FormulaC12H24N2O2S
Molecular Weight260.40 g/mol
Exact Mass260.16
IUPAC Name(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
SMILESCCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2CC(C)C
InChIInChI=1S/C12H24N2O2S/c1-4-17(15,16)14-8-6-11-12(14)5-7-13(11)9-10(2)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1
InChIKeyNPXUQSIAROKEDY-NWDGAFQWSA-N
XLogP1.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.40
LogP ≤ 51.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 167420955
(3aS,6aS)-4-ethylsulfonyl-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole
CID 125256262
(2R)-2-ethyl-1-ethylsulfonylazetidine
CID 174287718
2-cyclobutyl-1-ethylsulfonylpyrrolidine
CID 110871924
(3aR,7aR)-4-(cyclopropylmethyl)-1-ethylsulfonyl-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one
CID 97379297
1-ethylsulfonyl-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline
CID 61355027
1-(2-methylpropyl)azetidine-2-carboxylic acid
CID 22132132
2-methyl-1-(2-methylpropyl)piperidine-4-carboxylic acid
CID 106745002
4-(1-ethylsulfonylpyrrolidin-2-yl)piperidine
CID 60979368
1-(3-chloro-2-methylpropyl)sulfonyl-2,3,3a,4,5,6,7,7a-octahydroindole
CID 82749613
[(3aR,6aS)-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 97458871
2-methyl-1-(2-methylpropyl)pyrrolidine-3-carboxylic acid
CID 79370819

Frequently Asked Questions

What is the IUPAC name of (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The IUPAC name of (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole (CID 97378532) is (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole.
What is the SMILES notation for (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The canonical SMILES for (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is CCS(=O)(=O)N1CC[C@H]2[C@H]1CCN2CC(C)C.
What is the InChIKey of (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
The InChIKey is NPXUQSIAROKEDY-NWDGAFQWSA-N. The full InChI is InChI=1S/C12H24N2O2S/c1-4-17(15,16)14-8-6-11-12(14)5-7-13(11)9-10(2)3/h10-12H,4-9H2,1-3H3/t11-,12+/m0/s1.
What are the key properties of (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole?
(3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole has a molecular weight of 260.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-4-ethylsulfonyl-1-(2-methylpropyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrole is sourced from PubChem (CID 97378532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).