(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

C12H18N2O3S — CID 128899651

IUPAC(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(S(=O)(=O)c3ccco3)[C@@H]2C1
InChIInChI=1S/C12H18N2O3S/c1-13-8-10-4-2-6-14(11(10)9-13)18(15,16)12-5-3-7-17-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyVILUADPHCSUUSX-WDEREUQCSA-N
MW270.35 g/mol
LogP0.99
Rot. Bonds2

About (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine

(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (PubChem CID 128899651) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
PubChem CID128899651
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine
SMILESCN1C[C@@H]2CCCN(S(=O)(=O)c3ccco3)[C@@H]2C1
InChIInChI=1S/C12H18N2O3S/c1-13-8-10-4-2-6-14(11(10)9-13)18(15,16)12-5-3-7-17-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3/t10-,11+/m0/s1
InChIKeyVILUADPHCSUUSX-WDEREUQCSA-N
XLogP0.99
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The IUPAC name of (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine (CID 128899651) is (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine.
What is the SMILES notation for (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The canonical SMILES for (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is CN1C[C@@H]2CCCN(S(=O)(=O)c3ccco3)[C@@H]2C1.
What is the InChIKey of (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
The InChIKey is VILUADPHCSUUSX-WDEREUQCSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-13-8-10-4-2-6-14(11(10)9-13)18(15,16)12-5-3-7-17-12/h3,5,7,10-11H,2,4,6,8-9H2,1H3/t10-,11+/m0/s1.
What are the key properties of (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine?
(4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine has a molecular weight of 270.35 g/mol, XLogP of 0.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,7aS)-1-(furan-2-ylsulfonyl)-6-methyl-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine is sourced from PubChem (CID 128899651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).