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

C15H20N2O2 — CID 120656792

IUPAC1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H20N2O2/c18-15(11-19-10-12-4-2-1-3-5-12)17-8-13-6-16-7-14(13)9-17/h1-5,13-14,16H,6-11H2/t13-,14+
InChIKeyQEHJYPBVNKKJLM-OKILXGFUSA-N
MW260.34 g/mol
LogP0.88
Rot. Bonds4

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

1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone (PubChem CID 120656792) has the molecular formula C15H20N2O2 and a molecular weight of 260.34 g/mol. Its IUPAC name is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone.

Molecular Properties

Compound Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
PubChem CID120656792
Molecular FormulaC15H20N2O2
Molecular Weight260.34 g/mol
Exact Mass260.15
IUPAC Name1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
SMILESO=C(COCc1ccccc1)N1C[C@H]2CNC[C@H]2C1
InChIInChI=1S/C15H20N2O2/c18-15(11-19-10-12-4-2-1-3-5-12)17-8-13-6-16-7-14(13)9-17/h1-5,13-14,16H,6-11H2/t13-,14+
InChIKeyQEHJYPBVNKKJLM-OKILXGFUSA-N
XLogP0.88
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

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Related Compounds

(3R,4R)-4-cyclopropyl-1-(2-phenylmethoxyacetyl)pyrrolidine-3-carboxylic acid
CID 120978786
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
CID 66211030
1-(azepan-1-yl)-2-phenylmethoxyethanone
CID 60646013
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxyethanone
CID 43416001
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-ethoxyethanone
CID 66212770
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(4-phenylmethoxyphenyl)methanone;hydrochloride
CID 120656242
(3S,4S)-1-(2-phenylmethoxyacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 120949528
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-(4-hydroxyphenyl)ethanone
CID 66211397
1-[(3R,5R)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-2-phenylmethoxyethanone
CID 72861258
1-[(3R,4R)-3-hydroxy-3,4-dimethylpyrrolidin-1-yl]-2-phenylmethoxyethanone
CID 72854004
1-[(1S,6R)-3,9-diazabicyclo[4.2.1]nonan-9-yl]-2-phenylmethoxyethanone
CID 50976391
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-ethylphenoxy)ethanone;hydrochloride
CID 120659949

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone?
The IUPAC name of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone (CID 120656792) is 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone.
What is the SMILES notation for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone?
The canonical SMILES for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone is O=C(COCc1ccccc1)N1C[C@H]2CNC[C@H]2C1.
What is the InChIKey of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone?
The InChIKey is QEHJYPBVNKKJLM-OKILXGFUSA-N. The full InChI is InChI=1S/C15H20N2O2/c18-15(11-19-10-12-4-2-1-3-5-12)17-8-13-6-16-7-14(13)9-17/h1-5,13-14,16H,6-11H2/t13-,14+.
What are the key properties of 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone?
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone has a molecular weight of 260.34 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 120656792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).