1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid

C21H22N2O4 — CID 122112738

IUPAC1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C21H22N2O4/c1-13-2-3-16(21(25)26)12-23(13)20(24)18-9-17(10-22-11-18)14-4-5-19-15(8-14)6-7-27-19/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,25,26)
InChIKeyYCNUUXJYNSSERL-UHFFFAOYSA-N
MW366.42 g/mol
LogP3.01
Rot. Bonds3

About 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid

1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122112738) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122112738
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
SMILESCC1CCC(C(=O)O)CN1C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1
InChIInChI=1S/C21H22N2O4/c1-13-2-3-16(21(25)26)12-23(13)20(24)18-9-17(10-22-11-18)14-4-5-19-15(8-14)6-7-27-19/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,25,26)
InChIKeyYCNUUXJYNSSERL-UHFFFAOYSA-N
XLogP3.01
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid (CID 122112738) is 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid is CC1CCC(C(=O)O)CN1C(=O)c1cncc(-c2ccc3c(c2)CCO3)c1.
What is the InChIKey of 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is YCNUUXJYNSSERL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-13-2-3-16(21(25)26)12-23(13)20(24)18-9-17(10-22-11-18)14-4-5-19-15(8-14)6-7-27-19/h4-5,8-11,13,16H,2-3,6-7,12H2,1H3,(H,25,26).
What are the key properties of 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid?
1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 366.42 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,3-dihydro-1-benzofuran-5-yl)pyridine-3-carbonyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122112738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).