2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

C19H26N2O2 — CID 134071367

IUPAC2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2C1
InChIInChI=1S/C19H26N2O2/c1-14(2)19(23)21-12-16-10-20(11-17(16)13-21)18(22)9-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3
InChIKeyCUDGORIGAZBXNJ-UHFFFAOYSA-N
MW314.43 g/mol
LogP2.19
Rot. Bonds4

About 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one

2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (PubChem CID 134071367) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.

Molecular Properties

Compound Name2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
PubChem CID134071367
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one
SMILESCC(C)C(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2C1
InChIInChI=1S/C19H26N2O2/c1-14(2)19(23)21-12-16-10-20(11-17(16)13-21)18(22)9-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3
InChIKeyCUDGORIGAZBXNJ-UHFFFAOYSA-N
XLogP2.19
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3,5-dimethyl-4-(2-phenylethyl)piperazin-1-yl]-2-methylpropan-1-one
CID 110393954
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
1-[3-(hydroxymethyl)-4-[1-(2-methylpropanoyl)piperidin-4-yl]pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 171143577
3-phenyl-1-[5-(1,3-thiazole-4-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]propan-1-one
CID 131646389
1-[(3aR,6aS)-5-[3-(3-hydroxyphenyl)propanoyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-3-pyridin-4-ylpropan-1-one
CID 167758609
1-[(1R,5S)-3,7-diazabicyclo[3.3.1]nonan-3-yl]-3-phenylpropan-1-one
CID 72696506
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
2-[4-(3-phenylpropanoyl)piperazin-1-yl]propanoic acid
CID 62317075
1-[2-(5-bromo-2-pyridinyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-3-phenylpropan-1-one
CID 165435761
3-phenyl-1-(4-propanoylpiperazin-1-yl)propan-1-one
CID 48867078
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-hydroxy-4-methylpiperidin-1-yl)-3-phenylpropan-1-one
CID 103900621

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The IUPAC name of 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one (CID 134071367) is 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one.
What is the SMILES notation for 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The canonical SMILES for 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is CC(C)C(=O)N1CC2CN(C(=O)CCc3ccccc3)CC2C1.
What is the InChIKey of 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
The InChIKey is CUDGORIGAZBXNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-14(2)19(23)21-12-16-10-20(11-17(16)13-21)18(22)9-8-15-6-4-3-5-7-15/h3-7,14,16-17H,8-13H2,1-2H3.
What are the key properties of 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one?
2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one has a molecular weight of 314.43 g/mol, XLogP of 2.19, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-phenylpropanoyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]propan-1-one is sourced from PubChem (CID 134071367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).