(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole

C12H23N3O2S — CID 43602956

IUPAC(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCC1CCCCN1S(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H23N3O2S/c1-10-4-2-3-7-15(10)18(16,17)14-8-11-5-6-13-12(11)9-14/h10-13H,2-9H2,1H3/t10?,11-,12+/m0/s1
InChIKeyMYEHRKVKPKVAQY-GLXQMMQGSA-N
MW273.40 g/mol
LogP0.40
Rot. Bonds2

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

(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (PubChem CID 43602956) has the molecular formula C12H23N3O2S and a molecular weight of 273.40 g/mol. Its IUPAC name is (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
PubChem CID43602956
Molecular FormulaC12H23N3O2S
Molecular Weight273.40 g/mol
Exact Mass273.15
IUPAC Name(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole
SMILESCC1CCCCN1S(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C12H23N3O2S/c1-10-4-2-3-7-15(10)18(16,17)14-8-11-5-6-13-12(11)9-14/h10-13H,2-9H2,1H3/t10?,11-,12+/m0/s1
InChIKeyMYEHRKVKPKVAQY-GLXQMMQGSA-N
XLogP0.40
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The IUPAC name of (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole (CID 43602956) is (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole.
What is the SMILES notation for (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The canonical SMILES for (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is CC1CCCCN1S(=O)(=O)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
The InChIKey is MYEHRKVKPKVAQY-GLXQMMQGSA-N. The full InChI is InChI=1S/C12H23N3O2S/c1-10-4-2-3-7-15(10)18(16,17)14-8-11-5-6-13-12(11)9-14/h10-13H,2-9H2,1H3/t10?,11-,12+/m0/s1.
What are the key properties of (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole?
(3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole has a molecular weight of 273.40 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aS)-5-(2-methylpiperidin-1-yl)sulfonyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrole is sourced from PubChem (CID 43602956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).