(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

C12H19N3O4S — CID 134689973

IUPAC(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@H]2COC[C@@H]12
InChIInChI=1S/C12H19N3O4S/c1-3-19-11-4-15(10-7-18-6-9(10)11)20(16,17)12-5-14(2)8-13-12/h5,8-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyCZTAPGUNDOYGMN-VWYCJHECSA-N
MW301.37 g/mol
LogP-0.16
Rot. Bonds4

About (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole

(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (PubChem CID 134689973) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.

Molecular Properties

Compound Name(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
PubChem CID134689973
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Name(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole
SMILESCCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@H]2COC[C@@H]12
InChIInChI=1S/C12H19N3O4S/c1-3-19-11-4-15(10-7-18-6-9(10)11)20(16,17)12-5-14(2)8-13-12/h5,8-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1
InChIKeyCZTAPGUNDOYGMN-VWYCJHECSA-N
XLogP-0.16
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 5-0.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The IUPAC name of (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole (CID 134689973) is (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole.
What is the SMILES notation for (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The canonical SMILES for (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is CCO[C@H]1CN(S(=O)(=O)c2cn(C)cn2)[C@H]2COC[C@@H]12.
What is the InChIKey of (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
The InChIKey is CZTAPGUNDOYGMN-VWYCJHECSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-19-11-4-15(10-7-18-6-9(10)11)20(16,17)12-5-14(2)8-13-12/h5,8-11H,3-4,6-7H2,1-2H3/t9-,10+,11+/m1/s1.
What are the key properties of (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole?
(3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole has a molecular weight of 301.37 g/mol, XLogP of -0.16, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,6aR)-3-ethoxy-1-(1-methylimidazol-4-yl)sulfonyl-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrole is sourced from PubChem (CID 134689973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).