(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

C12H20N2O3S — CID 166327172

IUPAC(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESO=S(=O)(C1COC2CC1C2)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H20N2O3S/c15-18(16,12-7-17-10-3-9(12)4-10)14-2-1-8-5-13-6-11(8)14/h8-13H,1-7H2/t8-,9?,10?,11+,12?/m1/s1
InChIKeyCQORDCGSJGSAHN-QXTDZZLLSA-N
MW272.37 g/mol
LogP-0.21
Rot. Bonds2

About (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole

(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (PubChem CID 166327172) has the molecular formula C12H20N2O3S and a molecular weight of 272.37 g/mol. Its IUPAC name is (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
PubChem CID166327172
Molecular FormulaC12H20N2O3S
Molecular Weight272.37 g/mol
Exact Mass272.12
IUPAC Name(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole
SMILESO=S(=O)(C1COC2CC1C2)N1CC[C@@H]2CNC[C@@H]21
InChIInChI=1S/C12H20N2O3S/c15-18(16,12-7-17-10-3-9(12)4-10)14-2-1-8-5-13-6-11(8)14/h8-13H,1-7H2/t8-,9?,10?,11+,12?/m1/s1
InChIKeyCQORDCGSJGSAHN-QXTDZZLLSA-N
XLogP-0.21
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 5-0.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The IUPAC name of (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole (CID 166327172) is (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole.
What is the SMILES notation for (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The canonical SMILES for (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is O=S(=O)(C1COC2CC1C2)N1CC[C@@H]2CNC[C@@H]21.
What is the InChIKey of (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
The InChIKey is CQORDCGSJGSAHN-QXTDZZLLSA-N. The full InChI is InChI=1S/C12H20N2O3S/c15-18(16,12-7-17-10-3-9(12)4-10)14-2-1-8-5-13-6-11(8)14/h8-13H,1-7H2/t8-,9?,10?,11+,12?/m1/s1.
What are the key properties of (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole?
(3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole has a molecular weight of 272.37 g/mol, XLogP of -0.21, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-1-(2-oxabicyclo[3.1.1]heptan-4-ylsulfonyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[3,4-b]pyrrole is sourced from PubChem (CID 166327172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).