1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

C13H13FN2O2 — CID 131643478

IUPAC1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1CC2C(CCN2C(=O)c2cccc(F)c2)N1
InChIInChI=1S/C13H13FN2O2/c14-9-3-1-2-8(6-9)13(18)16-5-4-10-11(16)7-12(17)15-10/h1-3,6,10-11H,4-5,7H2,(H,15,17)
InChIKeyKFYCMSSEOGFADZ-UHFFFAOYSA-N
MW248.26 g/mol
LogP0.93
Rot. Bonds1

About 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one

1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (PubChem CID 131643478) has the molecular formula C13H13FN2O2 and a molecular weight of 248.26 g/mol. Its IUPAC name is 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.

Molecular Properties

Compound Name1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
PubChem CID131643478
Molecular FormulaC13H13FN2O2
Molecular Weight248.26 g/mol
Exact Mass248.10
IUPAC Name1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
SMILESO=C1CC2C(CCN2C(=O)c2cccc(F)c2)N1
InChIInChI=1S/C13H13FN2O2/c14-9-3-1-2-8(6-9)13(18)16-5-4-10-11(16)7-12(17)15-10/h1-3,6,10-11H,4-5,7H2,(H,15,17)
InChIKeyKFYCMSSEOGFADZ-UHFFFAOYSA-N
XLogP0.93
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.26
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-methoxybenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131640170
1-(quinoline-6-carbonyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one
CID 131644255
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
(3aS,6aR)-1-(3-fluorobenzoyl)-4-thiophen-3-yl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97386390
(6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b][1,4]oxazin-4-yl)-(3-fluorophenyl)methanone
CID 110290024
(3aS,6aR)-1-(3-fluorobenzoyl)-4-(pyridin-3-ylmethyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
CID 97458743
(5R)-5-[[4-(3-fluorobenzoyl)piperazin-1-yl]methyl]pyrrolidin-2-one
CID 124735451
(3-fluorophenyl)-(2-methylpiperazin-1-yl)methanone
CID 62672072
(3-fluorophenyl)-[(2S)-2-methylpiperazin-1-yl]methanone;hydrochloride
CID 68757495
[(3S,3aR,7aR)-3-(4-fluorophenyl)-4-methyl-3,3a,5,6,7,7a-hexahydro-2H-pyrrolo[3,2-b]pyridin-1-yl]-(3-fluorophenyl)methanone
CID 92608310
(3-fluorophenyl)-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 66261910
(3-fluorophenyl)-[(2R)-2-phenylpiperazin-1-yl]methanone
CID 94997806

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The IUPAC name of 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one (CID 131643478) is 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one.
What is the SMILES notation for 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The canonical SMILES for 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is O=C1CC2C(CCN2C(=O)c2cccc(F)c2)N1.
What is the InChIKey of 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
The InChIKey is KFYCMSSEOGFADZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FN2O2/c14-9-3-1-2-8(6-9)13(18)16-5-4-10-11(16)7-12(17)15-10/h1-3,6,10-11H,4-5,7H2,(H,15,17).
What are the key properties of 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one?
1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one has a molecular weight of 248.26 g/mol, XLogP of 0.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorobenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,2-b]pyrrol-5-one is sourced from PubChem (CID 131643478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).