(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

C13H19N3O4S — CID 124812381

IUPAC(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc([C@@H]2CC[C@H]3[C@H](CCN3S(=O)(=O)C3CC3)O2)n1
InChIInChI=1S/C13H19N3O4S/c1-8-14-13(20-15-8)12-5-4-10-11(19-12)6-7-16(10)21(17,18)9-2-3-9/h9-12H,2-7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyWOAWWSHUENKQQP-SRVKXCTJSA-N
MW313.38 g/mol
LogP1.16
Rot. Bonds3

About (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole

(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (PubChem CID 124812381) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
PubChem CID124812381
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole
SMILESCc1noc([C@@H]2CC[C@H]3[C@H](CCN3S(=O)(=O)C3CC3)O2)n1
InChIInChI=1S/C13H19N3O4S/c1-8-14-13(20-15-8)12-5-4-10-11(19-12)6-7-16(10)21(17,18)9-2-3-9/h9-12H,2-7H2,1H3/t10-,11-,12-/m0/s1
InChIKeyWOAWWSHUENKQQP-SRVKXCTJSA-N
XLogP1.16
TPSA85.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The IUPAC name of (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole (CID 124812381) is (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole.
What is the SMILES notation for (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The canonical SMILES for (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is Cc1noc([C@@H]2CC[C@H]3[C@H](CCN3S(=O)(=O)C3CC3)O2)n1.
What is the InChIKey of (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
The InChIKey is WOAWWSHUENKQQP-SRVKXCTJSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-8-14-13(20-15-8)12-5-4-10-11(19-12)6-7-16(10)21(17,18)9-2-3-9/h9-12H,2-7H2,1H3/t10-,11-,12-/m0/s1.
What are the key properties of (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole?
(3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole has a molecular weight of 313.38 g/mol, XLogP of 1.16, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-cyclopropylsulfonyl-5-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole is sourced from PubChem (CID 124812381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).