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

C13H14ClFN2O — CID 82879068

IUPAC[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H14ClFN2O/c14-10-5-8(1-2-11(10)15)13(18)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyKWMFJAIPGHYIIO-JOYOIKCWSA-N
MW268.72 g/mol
LogP1.91
Rot. Bonds1

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

[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone (PubChem CID 82879068) has the molecular formula C13H14ClFN2O and a molecular weight of 268.72 g/mol. Its IUPAC name is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone.

Molecular Properties

Compound Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
PubChem CID82879068
Molecular FormulaC13H14ClFN2O
Molecular Weight268.72 g/mol
Exact Mass268.08
IUPAC Name[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone
SMILESO=C(c1ccc(F)c(Cl)c1)N1CC[C@H]2CNC[C@H]21
InChIInChI=1S/C13H14ClFN2O/c14-10-5-8(1-2-11(10)15)13(18)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2/t9-,12+/m0/s1
InChIKeyKWMFJAIPGHYIIO-JOYOIKCWSA-N
XLogP1.91
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.72
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)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]-(4-chlorophenyl)methanone
CID 43594709
[(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]-(3-fluoro-4-methylphenyl)methanone
CID 43594628
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4-dichlorophenyl)methanone
CID 102679214
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-dichlorophenyl)methanone
CID 43594594
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3,4-dimethylphenyl)methanone
CID 43594813
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2,4-difluorophenyl)methanone
CID 43594616
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(2-fluorophenyl)methanone
CID 43594596
(3-chloro-4-fluorophenyl)-(2-pyrrolidin-2-ylpyrrolidin-1-yl)methanone
CID 82878824
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3,4,5-trifluorophenyl)methanone
CID 102679028
(3aS,6aS)-N-(4-chloro-2-fluorophenyl)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole-1-carboxamide;dihydrochloride
CID 154900922
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(furan-3-yl)methanone
CID 43594630

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]-(3-chloro-4-fluorophenyl)methanone?
The IUPAC name of [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone (CID 82879068) is [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone.
What is the SMILES notation for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone?
The canonical SMILES for [(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone is O=C(c1ccc(F)c(Cl)c1)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]-(3-chloro-4-fluorophenyl)methanone?
The InChIKey is KWMFJAIPGHYIIO-JOYOIKCWSA-N. The full InChI is InChI=1S/C13H14ClFN2O/c14-10-5-8(1-2-11(10)15)13(18)17-4-3-9-6-16-7-12(9)17/h1-2,5,9,12,16H,3-4,6-7H2/t9-,12+/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]-(3-chloro-4-fluorophenyl)methanone?
[(3aS,6aS)-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrol-1-yl]-(3-chloro-4-fluorophenyl)methanone has a molecular weight of 268.72 g/mol, XLogP of 1.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 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]-(3-chloro-4-fluorophenyl)methanone is sourced from PubChem (CID 82879068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).