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

C13H13FN2O2 — CID 118719550

IUPAC(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2/c14-9-4-1-3-8(7-9)11-13(18)15-12(17)10-5-2-6-16(10)11/h1,3-4,7,10-11H,2,5-6H2,(H,15,17,18)/t10-,11-/m0/s1
InChIKeyVLYDIJBRMGIRGI-QWRGUYRKSA-N
MW248.26 g/mol
LogP0.99
Rot. Bonds1

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

(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (PubChem CID 118719550) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
PubChem CID118719550
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccc(F)c1
InChIInChI=1S/C13H13FN2O2/c14-9-4-1-3-8(7-9)11-13(18)15-12(17)10-5-2-6-16(10)11/h1,3-4,7,10-11H,2,5-6H2,(H,15,17,18)/t10-,11-/m0/s1
InChIKeyVLYDIJBRMGIRGI-QWRGUYRKSA-N
XLogP0.99
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,7aS)-3-(3-fluorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686332
1-ethyl-4-(3-fluorophenyl)piperidin-2-one
CID 139936201
(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
3-[3-[2-(3-fluorophenyl)pyrrolidin-1-yl]propyl]-5,5-dimethylimidazolidine-2,4-dione
CID 47058227
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95339438
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
1-[2-[2-(3-fluorophenyl)pyrrolidin-1-yl]acetyl]imidazolidin-2-one
CID 56815905
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896
2-(3-fluorophenyl)-N-(4-hydroxycyclohexyl)pyrrolidine-1-carboxamide
CID 110900683
(2-chloro-6-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747030
(3R,7aS)-3-(3-chlorophenyl)-2-(4-fluorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686334
(2S)-2-(3-fluorophenyl)-N-propylpyrrolidine-1-carboxamide
CID 95053549

Frequently Asked Questions

What is the IUPAC name of (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The IUPAC name of (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (CID 118719550) is (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.
What is the SMILES notation for (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The canonical SMILES for (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is O=C1NC(=O)[C@@H]2CCCN2[C@H]1c1cccc(F)c1.
What is the InChIKey of (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The InChIKey is VLYDIJBRMGIRGI-QWRGUYRKSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-9-4-1-3-8(7-9)11-13(18)15-12(17)10-5-2-6-16(10)11/h1,3-4,7,10-11H,2,5-6H2,(H,15,17,18)/t10-,11-/m0/s1.
What are the key properties of (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione has a molecular weight of 248.26 g/mol, XLogP of 0.99, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is sourced from PubChem (CID 118719550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).