(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

C13H24N2O3S — CID 124895359

IUPAC(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C13H24N2O3S/c1-2-19(16,17)15-6-5-14-9-13(7-12(14)8-15)18-10-11-3-4-11/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyHPVBSMKDWJQRSM-QWHCGFSZSA-N
MW288.41 g/mol
LogP0.52
Rot. Bonds5

About (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine

(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (PubChem CID 124895359) has the molecular formula C13H24N2O3S and a molecular weight of 288.41 g/mol. Its IUPAC name is (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.

Molecular Properties

Compound Name(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
PubChem CID124895359
Molecular FormulaC13H24N2O3S
Molecular Weight288.41 g/mol
Exact Mass288.15
IUPAC Name(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
SMILESCCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1
InChIInChI=1S/C13H24N2O3S/c1-2-19(16,17)15-6-5-14-9-13(7-12(14)8-15)18-10-11-3-4-11/h11-13H,2-10H2,1H3/t12-,13+/m0/s1
InChIKeyHPVBSMKDWJQRSM-QWHCGFSZSA-N
XLogP0.52
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 50.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The IUPAC name of (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine (CID 124895359) is (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine.
What is the SMILES notation for (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The canonical SMILES for (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is CCS(=O)(=O)N1CCN2C[C@H](OCC3CC3)C[C@H]2C1.
What is the InChIKey of (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
The InChIKey is HPVBSMKDWJQRSM-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H24N2O3S/c1-2-19(16,17)15-6-5-14-9-13(7-12(14)8-15)18-10-11-3-4-11/h11-13H,2-10H2,1H3/t12-,13+/m0/s1.
What are the key properties of (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine?
(7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine has a molecular weight of 288.41 g/mol, XLogP of 0.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7R,8aS)-7-(cyclopropylmethoxy)-2-ethylsulfonyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine is sourced from PubChem (CID 124895359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).