(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

C11H16N2O2 — CID 10512559

IUPAC(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=C1C[C@@H]2C(=O)N[C@@H](CCC)C(=O)N2C1
InChIInChI=1S/C11H16N2O2/c1-3-4-8-11(15)13-6-7(2)5-9(13)10(14)12-8/h8-9H,2-6H2,1H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyOEHHSRIMXBSWBX-DTWKUNHWSA-N
MW208.26 g/mol
LogP0.44
Rot. Bonds2

About (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione

(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 10512559) has the molecular formula C11H16N2O2 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID10512559
Molecular FormulaC11H16N2O2
Molecular Weight208.26 g/mol
Exact Mass208.12
IUPAC Name(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC=C1C[C@@H]2C(=O)N[C@@H](CCC)C(=O)N2C1
InChIInChI=1S/C11H16N2O2/c1-3-4-8-11(15)13-6-7(2)5-9(13)10(14)12-8/h8-9H,2-6H2,1H3,(H,12,14)/t8-,9+/m0/s1
InChIKeyOEHHSRIMXBSWBX-DTWKUNHWSA-N
XLogP0.44
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione (CID 10512559) is (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is C=C1C[C@@H]2C(=O)N[C@@H](CCC)C(=O)N2C1.
What is the InChIKey of (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is OEHHSRIMXBSWBX-DTWKUNHWSA-N. The full InChI is InChI=1S/C11H16N2O2/c1-3-4-8-11(15)13-6-7(2)5-9(13)10(14)12-8/h8-9H,2-6H2,1H3,(H,12,14)/t8-,9+/m0/s1.
What are the key properties of (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 208.26 g/mol, XLogP of 0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,8aR)-7-methylidene-3-propyl-3,6,8,8a-tetrahydro-2H-pyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 10512559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).