1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

C20H22N2O3 — CID 86265578

IUPAC1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O3/c23-18(9-6-14-4-2-1-3-5-14)21-15-7-8-16(21)13-17(12-15)22-19(24)10-11-20(22)25/h1-6,9,15-17H,7-8,10-13H2/b9-6+
InChIKeyYFWCJGGYBVMJSZ-RMKNXTFCSA-N
MW338.41 g/mol
LogP2.37
Rot. Bonds3

About 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione

1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (PubChem CID 86265578) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
PubChem CID86265578
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1
InChIInChI=1S/C20H22N2O3/c23-18(9-6-14-4-2-1-3-5-14)21-15-7-8-16(21)13-17(12-15)22-19(24)10-11-20(22)25/h1-6,9,15-17H,7-8,10-13H2/b9-6+
InChIKeyYFWCJGGYBVMJSZ-RMKNXTFCSA-N
XLogP2.37
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione (CID 86265578) is 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1C1CC2CCC(C1)N2C(=O)/C=C/c1ccccc1.
What is the InChIKey of 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
The InChIKey is YFWCJGGYBVMJSZ-RMKNXTFCSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-18(9-6-14-4-2-1-3-5-14)21-15-7-8-16(21)13-17(12-15)22-19(24)10-11-20(22)25/h1-6,9,15-17H,7-8,10-13H2/b9-6+.
What are the key properties of 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione?
1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione has a molecular weight of 338.41 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(E)-3-phenylprop-2-enoyl]-8-azabicyclo[3.2.1]octan-3-yl]pyrrolidine-2,5-dione is sourced from PubChem (CID 86265578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).