[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone

C18H24FN3O2 — CID 98777039

IUPAC[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H24FN3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21/h1-3,8,15-16H,4-7,9-13H2/t15-,16+
InChIKeySMVVZPUNZOYQFD-IYBDPMFKSA-N
MW333.41 g/mol
LogP1.64
Rot. Bonds2

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

[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone (PubChem CID 98777039) has the molecular formula C18H24FN3O2 and a molecular weight of 333.41 g/mol. Its IUPAC name is [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone.

Molecular Properties

Compound Name[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
PubChem CID98777039
Molecular FormulaC18H24FN3O2
Molecular Weight333.41 g/mol
Exact Mass333.19
IUPAC Name[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone
SMILESO=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1
InChIInChI=1S/C18H24FN3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21/h1-3,8,15-16H,4-7,9-13H2/t15-,16+
InChIKeySMVVZPUNZOYQFD-IYBDPMFKSA-N
XLogP1.64
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 51.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The IUPAC name of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone (CID 98777039) is [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone.
What is the SMILES notation for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The canonical SMILES for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone is O=C(N1CCOCC1)N1C[C@H]2CN(Cc3cccc(F)c3)C[C@H]2C1.
What is the InChIKey of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
The InChIKey is SMVVZPUNZOYQFD-IYBDPMFKSA-N. The full InChI is InChI=1S/C18H24FN3O2/c19-17-3-1-2-14(8-17)9-20-10-15-12-22(13-16(15)11-20)18(23)21-4-6-24-7-5-21/h1-3,8,15-16H,4-7,9-13H2/t15-,16+.
What are the key properties of [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone?
[(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone has a molecular weight of 333.41 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,6aR)-2-[(3-fluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 98777039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).