1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

C16H21FN2O2 — CID 131656654

IUPAC1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1
InChIInChI=1S/C16H21FN2O2/c1-21-11-16(20)19-9-13-7-18(8-14(13)10-19)6-12-3-2-4-15(17)5-12/h2-5,13-14H,6-11H2,1H3
InChIKeyWIDKRHFQVQDGDN-UHFFFAOYSA-N
MW292.35 g/mol
LogP1.36
Rot. Bonds4

About 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone

1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (PubChem CID 131656654) has the molecular formula C16H21FN2O2 and a molecular weight of 292.35 g/mol. Its IUPAC name is 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.

Molecular Properties

Compound Name1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
PubChem CID131656654
Molecular FormulaC16H21FN2O2
Molecular Weight292.35 g/mol
Exact Mass292.16
IUPAC Name1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
SMILESCOCC(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1
InChIInChI=1S/C16H21FN2O2/c1-21-11-16(20)19-9-13-7-18(8-14(13)10-19)6-12-3-2-4-15(17)5-12/h2-5,13-14H,6-11H2,1H3
InChIKeyWIDKRHFQVQDGDN-UHFFFAOYSA-N
XLogP1.36
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.35
LogP ≤ 51.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aS,6aR)-2-[(4-methylphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97453082
1-[(3aS,6aS)-2-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone
CID 97376869
(1-fluorocyclopropyl)-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]methanone
CID 131684406
5-[(3-fluorophenyl)methyl]-2-[(4-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131658032
1-[(2R)-2-[(3-fluorophenyl)methyl]morpholin-4-yl]-2-methoxyethanone
CID 124952778
1-[3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 56743313
1-[(3S)-3-[2-(3-fluorophenyl)ethyl]piperidin-1-yl]-2-methoxyethanone
CID 95200233
5-cyclopropylsulfonyl-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131643359
2-(3-fluorophenyl)-1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]ethanone
CID 110662498
[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(2-methylfuran-3-yl)methanone;2,2,2-trifluoroacetic acid
CID 171673246
1-[4-[2-[(3-fluorophenyl)methoxy]ethyl]piperidin-1-yl]-2-methoxyethanone
CID 53150642
2-[(3-fluorophenyl)methyl]-5-(pyridin-3-ylmethyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 131662432

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The IUPAC name of 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone (CID 131656654) is 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone.
What is the SMILES notation for 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The canonical SMILES for 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is COCC(=O)N1CC2CN(Cc3cccc(F)c3)CC2C1.
What is the InChIKey of 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
The InChIKey is WIDKRHFQVQDGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O2/c1-21-11-16(20)19-9-13-7-18(8-14(13)10-19)6-12-3-2-4-15(17)5-12/h2-5,13-14H,6-11H2,1H3.
What are the key properties of 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone?
1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone has a molecular weight of 292.35 g/mol, XLogP of 1.36, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-methoxyethanone is sourced from PubChem (CID 131656654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).