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

C16H22N2O2 — CID 66208719

IUPAC1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone
SMILESCCC1C2CNCC2CN1C(=O)C(O)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-14-13-9-17-8-12(13)10-18(14)16(20)15(19)11-6-4-3-5-7-11/h3-7,12-15,17,19H,2,8-10H2,1H3
InChIKeyDIFRZYSIFZUIBW-UHFFFAOYSA-N
MW274.36 g/mol
LogP1.18
Rot. Bonds3

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

1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone (PubChem CID 66208719) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone.

Molecular Properties

Compound Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone
PubChem CID66208719
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone
SMILESCCC1C2CNCC2CN1C(=O)C(O)c1ccccc1
InChIInChI=1S/C16H22N2O2/c1-2-14-13-9-17-8-12(13)10-18(14)16(20)15(19)11-6-4-3-5-7-11/h3-7,12-15,17,19H,2,8-10H2,1H3
InChIKeyDIFRZYSIFZUIBW-UHFFFAOYSA-N
XLogP1.18
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone?
The IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone (CID 66208719) is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone.
What is the SMILES notation for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone?
The canonical SMILES for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone is CCC1C2CNCC2CN1C(=O)C(O)c1ccccc1.
What is the InChIKey of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone?
The InChIKey is DIFRZYSIFZUIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c1-2-14-13-9-17-8-12(13)10-18(14)16(20)15(19)11-6-4-3-5-7-11/h3-7,12-15,17,19H,2,8-10H2,1H3.
What are the key properties of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone?
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone has a molecular weight of 274.36 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-2-hydroxy-2-phenylethanone is sourced from PubChem (CID 66208719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).