3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one

C17H23BrN2O3 — CID 144585899

IUPAC3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(CCBr)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C17H23BrN2O3/c1-22-16-12-14(20-7-5-13(4-6-18)17(20)21)2-3-15(16)19-8-10-23-11-9-19/h2-3,12-13H,4-11H2,1H3
InChIKeyDIIAIFVSPKYOCK-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.67
Rot. Bonds5

About 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one

3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one (PubChem CID 144585899) has the molecular formula C17H23BrN2O3 and a molecular weight of 383.29 g/mol. Its IUPAC name is 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one.

Molecular Properties

Compound Name3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one
PubChem CID144585899
Molecular FormulaC17H23BrN2O3
Molecular Weight383.29 g/mol
Exact Mass382.09
IUPAC Name3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one
SMILESCOc1cc(N2CCC(CCBr)C2=O)ccc1N1CCOCC1
InChIInChI=1S/C17H23BrN2O3/c1-22-16-12-14(20-7-5-13(4-6-18)17(20)21)2-3-15(16)19-8-10-23-11-9-19/h2-3,12-13H,4-11H2,1H3
InChIKeyDIIAIFVSPKYOCK-UHFFFAOYSA-N
XLogP2.67
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one?
The IUPAC name of 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one (CID 144585899) is 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one.
What is the SMILES notation for 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one?
The canonical SMILES for 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one is COc1cc(N2CCC(CCBr)C2=O)ccc1N1CCOCC1.
What is the InChIKey of 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one?
The InChIKey is DIIAIFVSPKYOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN2O3/c1-22-16-12-14(20-7-5-13(4-6-18)17(20)21)2-3-15(16)19-8-10-23-11-9-19/h2-3,12-13H,4-11H2,1H3.
What are the key properties of 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one?
3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one has a molecular weight of 383.29 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoethyl)-1-(3-methoxy-4-morpholin-4-ylphenyl)pyrrolidin-2-one is sourced from PubChem (CID 144585899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).