(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C13H18N2O4S — CID 97420862

IUPAC(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@]12COC[C@H]1CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C13H18N2O4S/c1-18-9-13-8-15(6-11(13)7-19-10-13)20(16,17)12-3-2-4-14-5-12/h2-5,11H,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyLYHLYVBPDWXKQU-DGCLKSJQSA-N
MW298.36 g/mol
LogP0.37
Rot. Bonds4

About (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420862) has the molecular formula C13H18N2O4S and a molecular weight of 298.36 g/mol. Its IUPAC name is (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420862
Molecular FormulaC13H18N2O4S
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCOC[C@]12COC[C@H]1CN(S(=O)(=O)c1cccnc1)C2
InChIInChI=1S/C13H18N2O4S/c1-18-9-13-8-15(6-11(13)7-19-10-13)20(16,17)12-3-2-4-14-5-12/h2-5,11H,6-10H2,1H3/t11-,13-/m1/s1
InChIKeyLYHLYVBPDWXKQU-DGCLKSJQSA-N
XLogP0.37
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 50.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420862) is (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is COC[C@]12COC[C@H]1CN(S(=O)(=O)c1cccnc1)C2.
What is the InChIKey of (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is LYHLYVBPDWXKQU-DGCLKSJQSA-N. The full InChI is InChI=1S/C13H18N2O4S/c1-18-9-13-8-15(6-11(13)7-19-10-13)20(16,17)12-3-2-4-14-5-12/h2-5,11H,6-10H2,1H3/t11-,13-/m1/s1.
What are the key properties of (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 298.36 g/mol, XLogP of 0.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-3a-(methoxymethyl)-5-pyridin-3-ylsulfonyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).