(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H22N4O3S — CID 125255672

IUPAC(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1
InChIInChI=1S/C13H22N4O3S/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyOWDZESONITWPPQ-VXGBXAGGSA-N
MW314.41 g/mol
LogP-0.10
Rot. Bonds4

About (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 125255672) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID125255672
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1
InChIInChI=1S/C13H22N4O3S/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1
InChIKeyOWDZESONITWPPQ-VXGBXAGGSA-N
XLogP-0.10
TPSA67.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 125255672) is (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCO[C@@H]1C[C@@H]2CN(S(=O)(=O)c3cn(C)cn3)CCN2C1.
What is the InChIKey of (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is OWDZESONITWPPQ-VXGBXAGGSA-N. The full InChI is InChI=1S/C13H22N4O3S/c1-3-20-12-6-11-7-17(5-4-16(11)8-12)21(18,19)13-9-15(2)10-14-13/h9-12H,3-8H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 314.41 g/mol, XLogP of -0.10, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aR)-7-ethoxy-2-(1-methylimidazol-4-yl)sulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 125255672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).