(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C12H17N3O4S — CID 97422279

IUPAC(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1noc([C@]23COC[C@H]2CN(S(=O)(=O)C2CC2)C3)n1
InChIInChI=1S/C12H17N3O4S/c1-8-13-11(19-14-8)12-6-15(4-9(12)5-18-7-12)20(16,17)10-2-3-10/h9-10H,2-7H2,1H3/t9-,12-/m1/s1
InChIKeyTYSSJYWIIOWJKG-BXKDBHETSA-N
MW299.35 g/mol
LogP0.07
Rot. Bonds3

About (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97422279) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97422279
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCc1noc([C@]23COC[C@H]2CN(S(=O)(=O)C2CC2)C3)n1
InChIInChI=1S/C12H17N3O4S/c1-8-13-11(19-14-8)12-6-15(4-9(12)5-18-7-12)20(16,17)10-2-3-10/h9-10H,2-7H2,1H3/t9-,12-/m1/s1
InChIKeyTYSSJYWIIOWJKG-BXKDBHETSA-N
XLogP0.07
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 50.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97422279) is (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is Cc1noc([C@]23COC[C@H]2CN(S(=O)(=O)C2CC2)C3)n1.
What is the InChIKey of (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is TYSSJYWIIOWJKG-BXKDBHETSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-8-13-11(19-14-8)12-6-15(4-9(12)5-18-7-12)20(16,17)10-2-3-10/h9-10H,2-7H2,1H3/t9-,12-/m1/s1.
What are the key properties of (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 299.35 g/mol, XLogP of 0.07, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aR)-5-cyclopropylsulfonyl-3a-(3-methyl-1,2,4-oxadiazol-5-yl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97422279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).