2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

C14H24N2O4S — CID 79923196

IUPAC2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C1C(=O)N2CCCC2C(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C14H24N2O4S/c1-10(2)12-14(18)15-7-4-6-11(15)13(17)16(12)8-5-9-21(3,19)20/h10-12H,4-9H2,1-3H3
InChIKeyUKZJUQWYDLITAT-UHFFFAOYSA-N
MW316.42 g/mol
LogP0.28
Rot. Bonds5

About 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione

2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 79923196) has the molecular formula C14H24N2O4S and a molecular weight of 316.42 g/mol. Its IUPAC name is 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID79923196
Molecular FormulaC14H24N2O4S
Molecular Weight316.42 g/mol
Exact Mass316.15
IUPAC Name2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)C1C(=O)N2CCCC2C(=O)N1CCCS(C)(=O)=O
InChIInChI=1S/C14H24N2O4S/c1-10(2)12-14(18)15-7-4-6-11(15)13(17)16(12)8-5-9-21(3,19)20/h10-12H,4-9H2,1-3H3
InChIKeyUKZJUQWYDLITAT-UHFFFAOYSA-N
XLogP0.28
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.42
LogP ≤ 50.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 79923196) is 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)C1C(=O)N2CCCC2C(=O)N1CCCS(C)(=O)=O.
What is the InChIKey of 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is UKZJUQWYDLITAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2O4S/c1-10(2)12-14(18)15-7-4-6-11(15)13(17)16(12)8-5-9-21(3,19)20/h10-12H,4-9H2,1-3H3.
What are the key properties of 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione?
2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 316.42 g/mol, XLogP of 0.28, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylsulfonylpropyl)-3-propan-2-yl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 79923196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).