1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid

C14H15BrN2O4 — CID 107439665

IUPAC1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(Cc2cc(Br)cc3c2OCC3)C(C(=O)O)CN1
InChIInChI=1S/C14H15BrN2O4/c15-10-3-8-1-2-21-13(8)9(4-10)6-17-7-12(18)16-5-11(17)14(19)20/h3-4,11H,1-2,5-7H2,(H,16,18)(H,19,20)
InChIKeyHEHHZRPYTKZZMS-UHFFFAOYSA-N
MW355.19 g/mol
LogP0.77
Rot. Bonds3

About 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439665) has the molecular formula C14H15BrN2O4 and a molecular weight of 355.19 g/mol. Its IUPAC name is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439665
Molecular FormulaC14H15BrN2O4
Molecular Weight355.19 g/mol
Exact Mass354.02
IUPAC Name1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(Cc2cc(Br)cc3c2OCC3)C(C(=O)O)CN1
InChIInChI=1S/C14H15BrN2O4/c15-10-3-8-1-2-21-13(8)9(4-10)6-17-7-12(18)16-5-11(17)14(19)20/h3-4,11H,1-2,5-7H2,(H,16,18)(H,19,20)
InChIKeyHEHHZRPYTKZZMS-UHFFFAOYSA-N
XLogP0.77
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.19
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-3-methylpiperidine-2-carboxylic acid
CID 107072585
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]imidazolidin-2-one
CID 113443055
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid
CID 107439653
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]pyrrole-2,5-dione
CID 104702958
methyl 4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3-carboxylate
CID 104773304
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,5-dimethylpiperazine;hydrochloride
CID 120906008
4-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]morpholine-3,5-dione
CID 113443048
8-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-8-azabicyclo[3.2.1]octan-3-one
CID 104703493
(3aR,6aS)-5-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120660946
1-[(4-fluoro-2-methylphenyl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107440024
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-2-pyridin-4-ylpiperazine;hydrochloride
CID 120910164
5-(5-bromo-2,3-dihydro-1-benzofuran-7-yl)-3,3-dimethylpentanoic acid
CID 104541947

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid (CID 107439665) is 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(Cc2cc(Br)cc3c2OCC3)C(C(=O)O)CN1.
What is the InChIKey of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is HEHHZRPYTKZZMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O4/c15-10-3-8-1-2-21-13(8)9(4-10)6-17-7-12(18)16-5-11(17)14(19)20/h3-4,11H,1-2,5-7H2,(H,16,18)(H,19,20).
What are the key properties of 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid?
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 355.19 g/mol, XLogP of 0.77, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).