(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

C12H20N2O3 — CID 156582501

IUPAC(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCO[C@]12CCCN1C(=O)[C@H](CC(C)C)NC2=O
InChIInChI=1S/C12H20N2O3/c1-8(2)7-9-10(15)14-6-4-5-12(14,17-3)11(16)13-9/h8-9H,4-7H2,1-3H3,(H,13,16)/t9-,12-/m0/s1
InChIKeyJNUKJAAEOTUILP-CABZTGNLSA-N
MW240.30 g/mol
LogP0.50
Rot. Bonds3

About (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 156582501) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID156582501
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCO[C@]12CCCN1C(=O)[C@H](CC(C)C)NC2=O
InChIInChI=1S/C12H20N2O3/c1-8(2)7-9-10(15)14-6-4-5-12(14,17-3)11(16)13-9/h8-9H,4-7H2,1-3H3,(H,13,16)/t9-,12-/m0/s1
InChIKeyJNUKJAAEOTUILP-CABZTGNLSA-N
XLogP0.50
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 156582501) is (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is CO[C@]12CCCN1C(=O)[C@H](CC(C)C)NC2=O.
What is the InChIKey of (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is JNUKJAAEOTUILP-CABZTGNLSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-8(2)7-9-10(15)14-6-4-5-12(14,17-3)11(16)13-9/h8-9H,4-7H2,1-3H3,(H,13,16)/t9-,12-/m0/s1.
What are the key properties of (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 240.30 g/mol, XLogP of 0.50, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aS)-8a-methoxy-3-(2-methylpropyl)-3,6,7,8-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 156582501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).