1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone

C14H18N2O — CID 90733400

IUPAC1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1NCC2CNCC21
InChIInChI=1S/C14H18N2O/c17-13(6-10-4-2-1-3-5-10)14-12-9-15-7-11(12)8-16-14/h1-5,11-12,14-16H,6-9H2
InChIKeyKYQRZTDUTQEJHW-UHFFFAOYSA-N
MW230.31 g/mol
LogP0.61
Rot. Bonds3

About 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone

1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone (PubChem CID 90733400) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone.

Molecular Properties

Compound Name1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone
PubChem CID90733400
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone
SMILESO=C(Cc1ccccc1)C1NCC2CNCC21
InChIInChI=1S/C14H18N2O/c17-13(6-10-4-2-1-3-5-10)14-12-9-15-7-11(12)8-16-14/h1-5,11-12,14-16H,6-9H2
InChIKeyKYQRZTDUTQEJHW-UHFFFAOYSA-N
XLogP0.61
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-phenyl-1-(1,3,5-triazinan-2-yl)ethanone
CID 174609991
1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl(pyridin-3-yl)methanone
CID 68580786
1-[(1S,2S,6S,7S)-4,8-diazatricyclo[5.2.2.02,6]undecan-8-yl]-2-phenylethanone
CID 125455519
calcium;hydride;2-phenylacetic acid
CID 173132712
2-phenyl-N-[(3S)-pyrrolidin-3-yl]acetamide
CID 79688083
benzyl 2,3,3a,4,5,6,7,7a-octahydro-1H-isoindole-1-carboxylate
CID 58143130
1-(4,4-dimethyl-1,2,3,3a,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-phenylethanone
CID 66243746
2-phenyl-N-(piperazin-2-ylmethyl)acetamide
CID 151558064
tris(2-phenylacetic acid);rhodium
CID 11168112
2-phenylacetic acid;silver
CID 50912513
1-(2,3-dihydro-1H-isoindol-1-yl)-2-phenylethanone
CID 90758928
N-(3-azabicyclo[3.1.0]hexan-6-yl)-3-phenylpropanamide
CID 43594407

Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone?
The IUPAC name of 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone (CID 90733400) is 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone.
What is the SMILES notation for 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone?
The canonical SMILES for 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone is O=C(Cc1ccccc1)C1NCC2CNCC21.
What is the InChIKey of 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone?
The InChIKey is KYQRZTDUTQEJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c17-13(6-10-4-2-1-3-5-10)14-12-9-15-7-11(12)8-16-14/h1-5,11-12,14-16H,6-9H2.
What are the key properties of 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone?
1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone has a molecular weight of 230.31 g/mol, XLogP of 0.61, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,3a,4,5,6,6a-octahydropyrrolo[3,4-c]pyrrol-4-yl)-2-phenylethanone is sourced from PubChem (CID 90733400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).