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

C13H19N3O — CID 66209686

IUPAC(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H19N3O/c1-2-12-10-7-14-6-9(10)8-16(12)13(17)11-4-3-5-15-11/h3-5,9-10,12,14-15H,2,6-8H2,1H3
InChIKeyLXVKRADIAJENHD-UHFFFAOYSA-N
MW233.31 g/mol
LogP1.08
Rot. Bonds2

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

(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone (PubChem CID 66209686) has the molecular formula C13H19N3O and a molecular weight of 233.31 g/mol. Its IUPAC name is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
PubChem CID66209686
Molecular FormulaC13H19N3O
Molecular Weight233.31 g/mol
Exact Mass233.15
IUPAC Name(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone
SMILESCCC1C2CNCC2CN1C(=O)c1ccc[nH]1
InChIInChI=1S/C13H19N3O/c1-2-12-10-7-14-6-9(10)8-16(12)13(17)11-4-3-5-15-11/h3-5,9-10,12,14-15H,2,6-8H2,1H3
InChIKeyLXVKRADIAJENHD-UHFFFAOYSA-N
XLogP1.08
TPSA48.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.31
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone?
The IUPAC name of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone (CID 66209686) is (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone is CCC1C2CNCC2CN1C(=O)c1ccc[nH]1.
What is the InChIKey of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone?
The InChIKey is LXVKRADIAJENHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O/c1-2-12-10-7-14-6-9(10)8-16(12)13(17)11-4-3-5-15-11/h3-5,9-10,12,14-15H,2,6-8H2,1H3.
What are the key properties of (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone?
(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone has a molecular weight of 233.31 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 66209686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).