[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone

C13H15FN2O2 — CID 107015770

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1ccc(F)cc1O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H15FN2O2/c14-9-1-2-10(12(17)5-9)13(18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15,17H,3-4,6-7H2/t8-,11+/m0/s1
InChIKeyCRNHLFOTWDKNRO-GZMMTYOYSA-N
MW250.27 g/mol
LogP0.97
Rot. Bonds1

About [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone (PubChem CID 107015770) has the molecular formula C13H15FN2O2 and a molecular weight of 250.27 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
PubChem CID107015770
Molecular FormulaC13H15FN2O2
Molecular Weight250.27 g/mol
Exact Mass250.11
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone
SMILESO=C(c1ccc(F)cc1O)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H15FN2O2/c14-9-1-2-10(12(17)5-9)13(18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15,17H,3-4,6-7H2/t8-,11+/m0/s1
InChIKeyCRNHLFOTWDKNRO-GZMMTYOYSA-N
XLogP0.97
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.27
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone with MolForge

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Related Compounds

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-difluorophenyl)methanone
CID 43594616
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluorophenyl)methanone
CID 124652211
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
(2,4-difluorophenyl)-(2-piperidin-3-ylpyrrolidin-1-yl)methanone
CID 60978149
[(3aR,6aR)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-[1-(2,4-difluorophenyl)pyrazol-3-yl]methanone
CID 128876674
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
CID 82879068
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-naphthalen-1-ylmethanone
CID 43594720
1-(4-fluoro-2-hydroxybenzoyl)piperazine-2-carbonitrile
CID 107015971
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(6-fluoro-1-benzothiophen-2-yl)methanone
CID 102679182
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-chlorophenyl)methanone
CID 43594709

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone (CID 107015770) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone is O=C(c1ccc(F)cc1O)N1CC[C@H]2CNC[C@H]21.
What is the InChIKey of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone?
The InChIKey is CRNHLFOTWDKNRO-GZMMTYOYSA-N. The full InChI is InChI=1S/C13H15FN2O2/c14-9-1-2-10(12(17)5-9)13(18)16-4-3-8-6-15-7-11(8)16/h1-2,5,8,11,15,17H,3-4,6-7H2/t8-,11+/m0/s1.
What are the key properties of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone has a molecular weight of 250.27 g/mol, XLogP of 0.97, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(4-fluoro-2-hydroxyphenyl)methanone is sourced from PubChem (CID 107015770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).