[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone

C12H19FN2O — CID 131686062

IUPAC[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone
SMILESCN1C[C@@H]2CCN(C(=O)C3(F)CCC3)[C@@H]2C1
InChIInChI=1S/C12H19FN2O/c1-14-7-9-3-6-15(10(9)8-14)11(16)12(13)4-2-5-12/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyGSDLCEMFOLHQEP-VHSXEESVSA-N
MW226.29 g/mol
LogP1.04
Rot. Bonds1

About [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone

[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone (PubChem CID 131686062) has the molecular formula C12H19FN2O and a molecular weight of 226.29 g/mol. Its IUPAC name is [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone
PubChem CID131686062
Molecular FormulaC12H19FN2O
Molecular Weight226.29 g/mol
Exact Mass226.15
IUPAC Name[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone
SMILESCN1C[C@@H]2CCN(C(=O)C3(F)CCC3)[C@@H]2C1
InChIInChI=1S/C12H19FN2O/c1-14-7-9-3-6-15(10(9)8-14)11(16)12(13)4-2-5-12/h9-10H,2-8H2,1H3/t9-,10+/m0/s1
InChIKeyGSDLCEMFOLHQEP-VHSXEESVSA-N
XLogP1.04
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.29
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(1-methylcyclohex-3-en-1-yl)methanone
CID 131685836
(2,4-dimethylpiperazin-1-yl)-(1-fluorocyclopropyl)methanone;ethane
CID 177202749
3-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]-1-methylpyridin-2-one
CID 131688491
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(thiadiazol-4-yl)methanone
CID 131686042
[(3aS,6aS)-5-(pyridin-3-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclopropyl)methanone
CID 131685837
(1-fluorocyclobutyl)-[4-(1-methylpiperidin-2-yl)piperidin-1-yl]methanone;2,2,2-trifluoroacetic acid
CID 155869632
1-[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-3-phenylprop-2-yn-1-one
CID 166281850
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 155873161
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 155873390
(1-fluorocyclobutyl)-piperidin-1-ylmethanone
CID 126992878
1-[(3aS,6aS)-5-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-1-carbonyl]cyclopentane-1-carbonitrile
CID 131685963
3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-1-yl-(1-aminocyclopropyl)methanone
CID 130991613

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone?
The IUPAC name of [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone (CID 131686062) is [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone.
What is the SMILES notation for [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone?
The canonical SMILES for [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone is CN1C[C@@H]2CCN(C(=O)C3(F)CCC3)[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone?
The InChIKey is GSDLCEMFOLHQEP-VHSXEESVSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-14-7-9-3-6-15(10(9)8-14)11(16)12(13)4-2-5-12/h9-10H,2-8H2,1H3/t9-,10+/m0/s1.
What are the key properties of [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone?
[(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone has a molecular weight of 226.29 g/mol, XLogP of 1.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-5-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[3,4-b]pyrrol-1-yl]-(1-fluorocyclobutyl)methanone is sourced from PubChem (CID 131686062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).