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

C13H13ClN2O2 — CID 102489523

IUPAC(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H](c2ccc(Cl)cc2)N2CCC[C@@H]12
InChIInChI=1S/C13H13ClN2O2/c14-9-5-3-8(4-6-9)11-13(18)15-12(17)10-2-1-7-16(10)11/h3-6,10-11H,1-2,7H2,(H,15,17,18)/t10-,11+/m0/s1
InChIKeyHKUBABLSWFWVKC-WDEREUQCSA-N
MW264.71 g/mol
LogP1.50
Rot. Bonds1

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

(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (PubChem CID 102489523) has the molecular formula C13H13ClN2O2 and a molecular weight of 264.71 g/mol. Its IUPAC name is (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
PubChem CID102489523
Molecular FormulaC13H13ClN2O2
Molecular Weight264.71 g/mol
Exact Mass264.07
IUPAC Name(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
SMILESO=C1NC(=O)[C@@H](c2ccc(Cl)cc2)N2CCC[C@@H]12
InChIInChI=1S/C13H13ClN2O2/c14-9-5-3-8(4-6-9)11-13(18)15-12(17)10-2-1-7-16(10)11/h3-6,10-11H,1-2,7H2,(H,15,17,18)/t10-,11+/m0/s1
InChIKeyHKUBABLSWFWVKC-WDEREUQCSA-N
XLogP1.50
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 51.50
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

(4R,8aS)-4-phenyl-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 57397356
(4S,8aS)-4-(3-fluorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione
CID 118719550
(2S)-2-(4-chlorophenyl)-1-methylsulfonylpyrrolidine
CID 51694759
(8aS)-4-(1,3-benzodioxol-5-yl)-3-(3,5-dichlorophenyl)-2,4,6,7,8,8a-hexahydropyrrolo[1,2-d][1,2,4]triazin-1-one
CID 155807194
(6aR)-2-chloro-6a,7,8,9-tetrahydro-5H-pyrrolo[2,1-c][1,4]benzodiazepine-6,11-dione
CID 122561251
(10bS)-5-(4-chlorophenyl)-1,2,3,5,6,10b-hexahydropyrrolo[2,1-a]isoquinoline
CID 70488986
(3R,7aS)-2-(4-chlorophenyl)-3-(4-methylsulfanylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686353
2-(4-chlorophenyl)-3-(4-propan-2-ylphenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 20856766
(3R,7aS)-2-(3-chloro-4-methoxyphenyl)-3-(4-chlorophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 71686249
(7aS)-2-(4-chlorophenyl)-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 93242728
(5R)-5-(4-chlorophenyl)-3-hydroxyimidazolidine-2,4-dione
CID 125493950
(3S,7aS)-2-(4-chlorophenyl)-3-(4-nitrophenyl)-5,6,7,7a-tetrahydro-3H-pyrrolo[1,2-c]imidazol-1-one
CID 7105499

Frequently Asked Questions

What is the IUPAC name of (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The IUPAC name of (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione (CID 102489523) is (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione.
What is the SMILES notation for (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The canonical SMILES for (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is O=C1NC(=O)[C@@H](c2ccc(Cl)cc2)N2CCC[C@@H]12.
What is the InChIKey of (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
The InChIKey is HKUBABLSWFWVKC-WDEREUQCSA-N. The full InChI is InChI=1S/C13H13ClN2O2/c14-9-5-3-8(4-6-9)11-13(18)15-12(17)10-2-1-7-16(10)11/h3-6,10-11H,1-2,7H2,(H,15,17,18)/t10-,11+/m0/s1.
What are the key properties of (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione?
(4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione has a molecular weight of 264.71 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,8aS)-4-(4-chlorophenyl)-6,7,8,8a-tetrahydro-4H-pyrrolo[1,2-a]pyrazine-1,3-dione is sourced from PubChem (CID 102489523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).