(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C11H22N2O2S — CID 106732677

IUPAC(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCC(C)S(=O)(=O)CCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H22N2O2S/c1-9(2)16(14,15)6-5-13-7-10-3-4-12-11(10)8-13/h9-12H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyBHGNGCGBCHEXAL-WDEREUQCSA-N
MW246.38 g/mol
LogP0.10
Rot. Bonds4

About (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 106732677) has the molecular formula C11H22N2O2S and a molecular weight of 246.38 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID106732677
Molecular FormulaC11H22N2O2S
Molecular Weight246.38 g/mol
Exact Mass246.14
IUPAC Name(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCC(C)S(=O)(=O)CCN1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C11H22N2O2S/c1-9(2)16(14,15)6-5-13-7-10-3-4-12-11(10)8-13/h9-12H,3-8H2,1-2H3/t10-,11+/m0/s1
InChIKeyBHGNGCGBCHEXAL-WDEREUQCSA-N
XLogP0.10
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.38
LogP ≤ 50.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole with MolForge

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Related Compounds

(3aS,6aS)-5-(3-ethylsulfonylpropyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 65096945
6-(2-ethylsulfonylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682496
(3aS,6aS)-5-butyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64850440
(3aS,6aS)-5-pentyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 64851796
(3aS)-5-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 166655921
3-methyl-1-(2-propan-2-ylsulfonylethyl)piperazine;hydrochloride
CID 119924370
(3S,4R)-1-(2-propan-2-ylsulfonylethyl)pyrrolidine-3,4-diol
CID 103738839
5-cyclopropyl-2,2-dimethyl-1-(2-propan-2-ylsulfonylethyl)piperazine
CID 106733291
1-(2-propan-2-ylsulfonylethyl)-2-pyrrolidin-2-ylpiperidine
CID 106727939
3-bromo-1-(2-propan-2-ylsulfonylethyl)pyrrolidine
CID 106731131
(3aS,6aS)-5-[3-(2-methoxyethoxy)propyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
CID 103414035
tert-butyl N-[3-[(3aR,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]propyl]carbamate
CID 156777962

Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 106732677) is (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is CC(C)S(=O)(=O)CCN1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is BHGNGCGBCHEXAL-WDEREUQCSA-N. The full InChI is InChI=1S/C11H22N2O2S/c1-9(2)16(14,15)6-5-13-7-10-3-4-12-11(10)8-13/h9-12H,3-8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 246.38 g/mol, XLogP of 0.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-propan-2-ylsulfonylethyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 106732677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).