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

C17H21FN2O — CID 77114648

IUPAC1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCC1C2CNCC2CN1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O/c1-2-16-15-10-19-9-13(15)11-20(16)17(21)8-5-12-3-6-14(18)7-4-12/h3-8,13,15-16,19H,2,9-11H2,1H3
InChIKeyONJHFZULSRBBQU-UHFFFAOYSA-N
MW288.37 g/mol
LogP2.30
Rot. Bonds3

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

1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one (PubChem CID 77114648) has the molecular formula C17H21FN2O and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
PubChem CID77114648
Molecular FormulaC17H21FN2O
Molecular Weight288.37 g/mol
Exact Mass288.16
IUPAC Name1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one
SMILESCCC1C2CNCC2CN1C(=O)C=Cc1ccc(F)cc1
InChIInChI=1S/C17H21FN2O/c1-2-16-15-10-19-9-13(15)11-20(16)17(21)8-5-12-3-6-14(18)7-4-12/h3-8,13,15-16,19H,2,9-11H2,1H3
InChIKeyONJHFZULSRBBQU-UHFFFAOYSA-N
XLogP2.30
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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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)-3-(4-fluorophenyl)prop-2-en-1-one?
The IUPAC name of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one (CID 77114648) is 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one.
What is the SMILES notation for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The canonical SMILES for 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one is CCC1C2CNCC2CN1C(=O)C=Cc1ccc(F)cc1.
What is the InChIKey of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
The InChIKey is ONJHFZULSRBBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21FN2O/c1-2-16-15-10-19-9-13(15)11-20(16)17(21)8-5-12-3-6-14(18)7-4-12/h3-8,13,15-16,19H,2,9-11H2,1H3.
What are the key properties of 1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one?
1-(4-ethyl-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-3-(4-fluorophenyl)prop-2-en-1-one has a molecular weight of 288.37 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 2 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)-3-(4-fluorophenyl)prop-2-en-1-one is sourced from PubChem (CID 77114648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).