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

C13H15FN2O — CID 43603967

IUPAC[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H15FN2O/c14-11-3-1-9(2-4-11)13(17)16-7-10-5-6-15-12(10)8-16/h1-4,10,12,15H,5-8H2/t10-,12+/m0/s1
InChIKeyBLLWGNQEBCPHCJ-CMPLNLGQSA-N
MW234.27 g/mol
LogP1.26
Rot. Bonds1

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

[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone (PubChem CID 43603967) has the molecular formula C13H15FN2O and a molecular weight of 234.27 g/mol. Its IUPAC name is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
PubChem CID43603967
Molecular FormulaC13H15FN2O
Molecular Weight234.27 g/mol
Exact Mass234.12
IUPAC Name[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)cc1)N1C[C@@H]2CCN[C@@H]2C1
InChIInChI=1S/C13H15FN2O/c14-11-3-1-9(2-4-11)13(17)16-7-10-5-6-15-12(10)8-16/h1-4,10,12,15H,5-8H2/t10-,12+/m0/s1
InChIKeyBLLWGNQEBCPHCJ-CMPLNLGQSA-N
XLogP1.26
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.27
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 44517677
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N-(2-aminoethyl)-4-fluorobenzamide
CID 5203773
N-(2-aminoethyl)-2-fluorobenzamide
CID 14977545
(2-Fluoro-phenyl)-piperazin-1-yl-methanone
CID 544862
3-(3-fluoropropyl)-N-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methyl]benzamide
CID 90656834
N-cyclooctyl-4-fluorobenzamide
CID 1484620
2-fluoro-N-[2-oxo-2-(pyrrolidin-1-yl)ethyl]benzamide
CID 2449503
N-(2-(Cyclopropylamino)-2-oxoethyl)-3-fluorobenzamide
CID 4788423
N-[1-(azetidin-1-yl)-3-methyl-1-oxobutan-2-yl]-4-fluorobenzamide
CID 16286933
N-(1-Cyano-pyrrolidin-3-yl)-benzamide
CID 9834360
(S)-3-fluoro-N-isobutyl-2-methyl-N-(pyrrolidin-3-yl)benzamide
CID 11323414

Frequently Asked Questions

What is the IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone?
The IUPAC name of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone (CID 43603967) is [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone is O=C(c1ccc(F)cc1)N1C[C@@H]2CCN[C@@H]2C1.
What is the InChIKey of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone?
The InChIKey is BLLWGNQEBCPHCJ-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H15FN2O/c14-11-3-1-9(2-4-11)13(17)16-7-10-5-6-15-12(10)8-16/h1-4,10,12,15H,5-8H2/t10-,12+/m0/s1.
What are the key properties of [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone?
[(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone has a molecular weight of 234.27 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[2,3-c]pyrrol-5-yl]-(4-fluorophenyl)methanone is sourced from PubChem (CID 43603967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).