1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one

C16H22N2O — CID 66211030

IUPAC1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C16H22N2O/c19-16(8-4-7-13-5-2-1-3-6-13)18-11-14-9-17-10-15(14)12-18/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyRVYZQZAGVUMCOH-UHFFFAOYSA-N
MW258.36 g/mol
LogP1.69
Rot. Bonds4

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

1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one (PubChem CID 66211030) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one.

Molecular Properties

Compound Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
PubChem CID66211030
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one
SMILESO=C(CCCc1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C16H22N2O/c19-16(8-4-7-13-5-2-1-3-6-13)18-11-14-9-17-10-15(14)12-18/h1-3,5-6,14-15,17H,4,7-12H2
InChIKeyRVYZQZAGVUMCOH-UHFFFAOYSA-N
XLogP1.69
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-5-(4-methylphenyl)pentan-1-one;hydrochloride
CID 120656106
1-(3-aminoazetidin-1-yl)-4-phenylbutan-1-one
CID 63753831
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-4-phenylbutan-1-one
CID 807657
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)-3-(4-methylphenyl)propan-1-one
CID 66211414
1-[(3aS,6aR)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-(4-butylphenyl)ethanone
CID 120657773
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-2-phenylmethoxyethanone
CID 120656792
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-3-(3-bromophenyl)propan-1-one;hydrochloride
CID 120659314
3-[1-(4-phenylbutanoyl)azetidin-3-yl]imidazolidine-2,4-dione
CID 121159452
1-(4-methylpiperidin-1-yl)-4-phenylbutan-1-one
CID 1122148
1-[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-4-naphthalen-1-yloxybutan-1-one;hydrochloride
CID 120659566
1-[7-(4-fluorophenyl)sulfonyl-9-oxa-3,7-diazabicyclo[3.3.1]nonan-3-yl]-4-phenylbutan-1-one
CID 53164927

Frequently Asked Questions

What is the IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one?
The IUPAC name of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one (CID 66211030) is 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one.
What is the SMILES notation for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one?
The canonical SMILES for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one is O=C(CCCc1ccccc1)N1CC2CNCC2C1.
What is the InChIKey of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one?
The InChIKey is RVYZQZAGVUMCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c19-16(8-4-7-13-5-2-1-3-6-13)18-11-14-9-17-10-15(14)12-18/h1-3,5-6,14-15,17H,4,7-12H2.
What are the key properties of 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one?
1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one has a molecular weight of 258.36 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-4-phenylbutan-1-one is sourced from PubChem (CID 66211030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).