5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one

C16H20BrNO3 — CID 104687954

IUPAC5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2cc(Br)c3c(c2)OCCO3)CCC(=O)N1
InChIInChI=1S/C16H20BrNO3/c1-10(2)16(4-3-14(19)18-16)9-11-7-12(17)15-13(8-11)20-5-6-21-15/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyKURPLCKRWMCDAM-UHFFFAOYSA-N
MW354.24 g/mol
LogP3.07
Rot. Bonds3

About 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one

5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one (PubChem CID 104687954) has the molecular formula C16H20BrNO3 and a molecular weight of 354.24 g/mol. Its IUPAC name is 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
PubChem CID104687954
Molecular FormulaC16H20BrNO3
Molecular Weight354.24 g/mol
Exact Mass353.06
IUPAC Name5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one
SMILESCC(C)C1(Cc2cc(Br)c3c(c2)OCCO3)CCC(=O)N1
InChIInChI=1S/C16H20BrNO3/c1-10(2)16(4-3-14(19)18-16)9-11-7-12(17)15-13(8-11)20-5-6-21-15/h7-8,10H,3-6,9H2,1-2H3,(H,18,19)
InChIKeyKURPLCKRWMCDAM-UHFFFAOYSA-N
XLogP3.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.24
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one with MolForge

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Related Compounds

5-bromo-7-(bromomethyl)-2,3-dihydro-1,4-benzodioxine
CID 43143965
5-[(3,4-dimethylphenyl)methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687805
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanol
CID 43143963
5-[[4-(methoxymethyl)phenyl]methyl]-5-propan-2-ylpyrrolidin-2-one
CID 104687889
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoic acid
CID 54959722
2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-methylamino]propanoic acid
CID 122036909
(2R)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propan-1-ol
CID 93082286
methyl (2S)-2-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]propanoate
CID 43723662
N-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]pentan-3-amine
CID 43143888
2-(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)acetonitrile
CID 75481902
3-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]butanamide
CID 115676613

Frequently Asked Questions

What is the IUPAC name of 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The IUPAC name of 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one (CID 104687954) is 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one.
What is the SMILES notation for 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The canonical SMILES for 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one is CC(C)C1(Cc2cc(Br)c3c(c2)OCCO3)CCC(=O)N1.
What is the InChIKey of 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
The InChIKey is KURPLCKRWMCDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO3/c1-10(2)16(4-3-14(19)18-16)9-11-7-12(17)15-13(8-11)20-5-6-21-15/h7-8,10H,3-6,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one?
5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one has a molecular weight of 354.24 g/mol, XLogP of 3.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-5-propan-2-ylpyrrolidin-2-one is sourced from PubChem (CID 104687954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).