2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

C16H19NO4 — CID 171618610

IUPAC2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESCC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-10-2-5-13(17(9-10)15(18)16(19)20)12-4-3-11-6-7-21-14(11)8-12/h3-4,8,10,13H,2,5-7,9H2,1H3,(H,19,20)
InChIKeySZBKFRQPCYWVKJ-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.01
Rot. Bonds1

About 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid

2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (PubChem CID 171618610) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
PubChem CID171618610
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid
SMILESCC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-10-2-5-13(17(9-10)15(18)16(19)20)12-4-3-11-6-7-21-14(11)8-12/h3-4,8,10,13H,2,5-7,9H2,1H3,(H,19,20)
InChIKeySZBKFRQPCYWVKJ-UHFFFAOYSA-N
XLogP2.01
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The IUPAC name of 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid (CID 171618610) is 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid.
What is the SMILES notation for 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The canonical SMILES for 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is CC1CCC(c2ccc3c(c2)OCC3)N(C(=O)C(=O)O)C1.
What is the InChIKey of 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
The InChIKey is SZBKFRQPCYWVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-10-2-5-13(17(9-10)15(18)16(19)20)12-4-3-11-6-7-21-14(11)8-12/h3-4,8,10,13H,2,5-7,9H2,1H3,(H,19,20).
What are the key properties of 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid?
2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid has a molecular weight of 289.33 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dihydro-1-benzofuran-6-yl)-5-methylpiperidin-1-yl]-2-oxoacetic acid is sourced from PubChem (CID 171618610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).