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

C12H16N2O2 — CID 24945030

IUPAC2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIInChI=1S/C12H16N2O2/c1-8-2-3-11(16-8)12(15)14-6-9-4-13-5-10(9)7-14/h2-3,9-10,13H,4-7H2,1H3
InChIKeyVGHRMGBKIWAGMS-UHFFFAOYSA-N
MW220.27 g/mol
LogP0.88
Rot. Bonds1

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

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone (PubChem CID 24945030) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone
PubChem CID24945030
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)N2CC3CNCC3C2)o1
InChIInChI=1S/C12H16N2O2/c1-8-2-3-11(16-8)12(15)14-6-9-4-13-5-10(9)7-14/h2-3,9-10,13H,4-7H2,1H3
InChIKeyVGHRMGBKIWAGMS-UHFFFAOYSA-N
XLogP0.88
TPSA45.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(5-methylfuran-2-yl)methanone?
The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone (CID 24945030) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone?
The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)N2CC3CNCC3C2)o1.
What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone?
The InChIKey is VGHRMGBKIWAGMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-8-2-3-11(16-8)12(15)14-6-9-4-13-5-10(9)7-14/h2-3,9-10,13H,4-7H2,1H3.
What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone?
2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-(5-methylfuran-2-yl)methanone has a molecular weight of 220.27 g/mol, XLogP of 0.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 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-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 24945030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).