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

C15H18N2O4 — CID 107439653

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(CCc2ccc3c(c2)CCO3)C(C(=O)O)CN1
InChIInChI=1S/C15H18N2O4/c18-14-9-17(12(8-16-14)15(19)20)5-3-10-1-2-13-11(7-10)4-6-21-13/h1-2,7,12H,3-6,8-9H2,(H,16,18)(H,19,20)
InChIKeyXDMCBVILGVMGEG-UHFFFAOYSA-N
MW290.32 g/mol
LogP0.05
Rot. Bonds4

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid (PubChem CID 107439653) has the molecular formula C15H18N2O4 and a molecular weight of 290.32 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid
PubChem CID107439653
Molecular FormulaC15H18N2O4
Molecular Weight290.32 g/mol
Exact Mass290.13
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid
SMILESO=C1CN(CCc2ccc3c(c2)CCO3)C(C(=O)O)CN1
InChIInChI=1S/C15H18N2O4/c18-14-9-17(12(8-16-14)15(19)20)5-3-10-1-2-13-11(7-10)4-6-21-13/h1-2,7,12H,3-6,8-9H2,(H,16,18)(H,19,20)
InChIKeyXDMCBVILGVMGEG-UHFFFAOYSA-N
XLogP0.05
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 50.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazine-2,5-dione
CID 65442473
1-[(5-bromo-2,3-dihydro-1-benzofuran-7-yl)methyl]-5-oxopiperazine-2-carboxylic acid
CID 107439665
methyl (2S,4R)-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-4-hydroxypyrrolidine-2-carboxylate
CID 124505777
methyl 4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]morpholine-3-carboxylate
CID 115670642
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-6-(hydroxymethyl)pyridin-2-one
CID 167822879
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylpiperazin-2-one
CID 65444415
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
1-[4-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperazin-1-yl]ethanone
CID 163350132
5-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pyrimidine-2,4-dione
CID 66424176
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-5,5-dimethylpiperazine
CID 65443260
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethyl-5-methylpiperazine
CID 65442076
4-chloro-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]piperidine
CID 65445385

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid (CID 107439653) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid is O=C1CN(CCc2ccc3c(c2)CCO3)C(C(=O)O)CN1.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid?
The InChIKey is XDMCBVILGVMGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O4/c18-14-9-17(12(8-16-14)15(19)20)5-3-10-1-2-13-11(7-10)4-6-21-13/h1-2,7,12H,3-6,8-9H2,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid has a molecular weight of 290.32 g/mol, XLogP of 0.05, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-5-oxopiperazine-2-carboxylic acid is sourced from PubChem (CID 107439653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).