1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone

C20H28N2O — CID 136581394

IUPAC1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H28N2O/c23-20(10-16-6-4-5-7-16)22-14-18-12-21(13-19(18)15-22)11-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+
InChIKeyHRNGPHVBQLNPJX-KDURUIRLSA-N
MW312.46 g/mol
LogP3.16
Rot. Bonds4

About 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone

1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone (PubChem CID 136581394) has the molecular formula C20H28N2O and a molecular weight of 312.46 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
PubChem CID136581394
Molecular FormulaC20H28N2O
Molecular Weight312.46 g/mol
Exact Mass312.22
IUPAC Name1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone
SMILESO=C(CC1CCCC1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1
InChIInChI=1S/C20H28N2O/c23-20(10-16-6-4-5-7-16)22-14-18-12-21(13-19(18)15-22)11-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+
InChIKeyHRNGPHVBQLNPJX-KDURUIRLSA-N
XLogP3.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone with MolForge

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Related Compounds

(1R,5S)-6-benzyl-3-(2-cyclopentylacetyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 164632539
methyl (3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 126573947
1-(4-benzylpiperidin-1-yl)-2-cyclopentylethanone
CID 127122886
3-benzyl-3-azabicyclo[3.2.0]heptane
CID 70581599
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-cyclopentylethanone
CID 112764711
3-[[4-(2-cyclohexylacetyl)piperazin-1-yl]methyl]benzoic acid
CID 122028917
2-[(3R)-1-benzylpiperidin-3-yl]acetic acid
CID 86313785
2-cyclopentyl-1-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106671365
(1S,5S)-3-benzyl-3-azabicyclo[3.2.1]octan-8-ol
CID 24823154
(1S,5S)-9-amino-3-benzyl-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 98110083
1-(3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl)-3-(4-benzylcycloheptyl)propan-2-one
CID 91289948
2-(1-benzylazetidin-3-yl)acetamide
CID 67172961

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The IUPAC name of 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone (CID 136581394) is 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The canonical SMILES for 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone is O=C(CC1CCCC1)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
The InChIKey is HRNGPHVBQLNPJX-KDURUIRLSA-N. The full InChI is InChI=1S/C20H28N2O/c23-20(10-16-6-4-5-7-16)22-14-18-12-21(13-19(18)15-22)11-17-8-2-1-3-9-17/h1-3,8-9,16,18-19H,4-7,10-15H2/t18-,19+.
What are the key properties of 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone?
1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone has a molecular weight of 312.46 g/mol, XLogP of 3.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-2-cyclopentylethanone is sourced from PubChem (CID 136581394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).