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

C13H16N2O — CID 58312740

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C13H16N2O/c16-13(10-4-2-1-3-5-10)15-8-11-6-14-7-12(11)9-15/h1-5,11-12,14H,6-9H2
InChIKeyFPPMNAOECAYTAK-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.98
Rot. Bonds1

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone (PubChem CID 58312740) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone
PubChem CID58312740
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone
SMILESO=C(c1ccccc1)N1CC2CNCC2C1
InChIInChI=1S/C13H16N2O/c16-13(10-4-2-1-3-5-10)15-8-11-6-14-7-12(11)9-15/h1-5,11-12,14H,6-9H2
InChIKeyFPPMNAOECAYTAK-UHFFFAOYSA-N
XLogP0.98
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone (CID 58312740) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone is O=C(c1ccccc1)N1CC2CNCC2C1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone?
The InChIKey is FPPMNAOECAYTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c16-13(10-4-2-1-3-5-10)15-8-11-6-14-7-12(11)9-15/h1-5,11-12,14H,6-9H2.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone has a molecular weight of 216.28 g/mol, XLogP of 0.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl(phenyl)methanone is sourced from PubChem (CID 58312740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).