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

C17H21FN2O — CID 120659893

IUPAC[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
SMILESO=C(N1C[C@H]2CNC[C@H]2C1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C17H21FN2O/c18-15-4-1-3-14(7-15)17(5-2-6-17)16(21)20-10-12-8-19-9-13(12)11-20/h1,3-4,7,12-13,19H,2,5-6,8-11H2/t12-,13+
InChIKeyRVRTXXHUIJSWSP-BETUJISGSA-N
MW288.37 g/mol
LogP1.93
Rot. Bonds2

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

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone (PubChem CID 120659893) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone.

Molecular Properties

Compound Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
PubChem CID120659893
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
SMILESO=C(N1C[C@H]2CNC[C@H]2C1)C1(c2cccc(F)c2)CCC1
InChIInChI=1S/C17H21FN2O/c18-15-4-1-3-14(7-15)17(5-2-6-17)16(21)20-10-12-8-19-9-13(12)11-20/h1,3-4,7,12-13,19H,2,5-6,8-11H2/t12-,13+
InChIKeyRVRTXXHUIJSWSP-BETUJISGSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone;hydrochloride
CID 120658609
(3,5-dimethylpiperidin-1-yl)-[1-(3-fluorophenyl)cyclopentyl]methanone
CID 55341968
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 71976708
[1-(3-fluorophenyl)cyclobutyl]-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576490
[4-(adamantane-1-carbonyl)piperazin-1-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone
CID 55538682
[1-(3-fluorophenyl)cyclobutyl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 71938226
3,9-diazabicyclo[4.2.1]nonan-3-yl-[1-(3-fluorophenyl)cyclohexyl]methanone
CID 119635799
[1-(3-fluorophenyl)cyclopentyl]-(4-methylpiperazin-1-yl)methanone
CID 112759609
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(4-chlorophenyl)cyclopentyl]methanone;hydrochloride
CID 120655672
[1-(3-fluorophenyl)cyclopentyl]-morpholin-4-ylmethanone
CID 112762933
[(3S,5S)-3,5-dimethylpiperazin-1-yl]-[4-(3-fluorophenyl)oxan-4-yl]methanone
CID 124589559
[1-(3-fluorophenyl)cyclobutyl]-[4-(1-hydroxyethyl)piperidin-1-yl]methanone
CID 111430036

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone?
The IUPAC name of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone (CID 120659893) is [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone.
What is the SMILES notation for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone?
The canonical SMILES for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone is O=C(N1C[C@H]2CNC[C@H]2C1)C1(c2cccc(F)c2)CCC1.
What is the InChIKey of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone?
The InChIKey is RVRTXXHUIJSWSP-BETUJISGSA-N. The full InChI is InChI=1S/C17H21FN2O/c18-15-4-1-3-14(7-15)17(5-2-6-17)16(21)20-10-12-8-19-9-13(12)11-20/h1,3-4,7,12-13,19H,2,5-6,8-11H2/t12-,13+.
What are the key properties of [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone?
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone has a molecular weight of 288.37 g/mol, XLogP of 1.93, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-[1-(3-fluorophenyl)cyclobutyl]methanone is sourced from PubChem (CID 120659893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).