1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid

C16H19NO3 — CID 106745617

IUPAC1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1coc2ccccc12
InChIInChI=1S/C16H19NO3/c1-11-8-12(16(18)19)6-7-17(11)9-13-10-20-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,18,19)
InChIKeyRYTRVPJTIGCHCO-UHFFFAOYSA-N
MW273.33 g/mol
LogP3.12
Rot. Bonds3

About 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid

1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid (PubChem CID 106745617) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid
PubChem CID106745617
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid
SMILESCC1CC(C(=O)O)CCN1Cc1coc2ccccc12
InChIInChI=1S/C16H19NO3/c1-11-8-12(16(18)19)6-7-17(11)9-13-10-20-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,18,19)
InChIKeyRYTRVPJTIGCHCO-UHFFFAOYSA-N
XLogP3.12
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The IUPAC name of 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid (CID 106745617) is 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid.
What is the SMILES notation for 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The canonical SMILES for 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid is CC1CC(C(=O)O)CCN1Cc1coc2ccccc12.
What is the InChIKey of 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
The InChIKey is RYTRVPJTIGCHCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-11-8-12(16(18)19)6-7-17(11)9-13-10-20-15-5-3-2-4-14(13)15/h2-5,10-12H,6-9H2,1H3,(H,18,19).
What are the key properties of 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid?
1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid has a molecular weight of 273.33 g/mol, XLogP of 3.12, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-3-ylmethyl)-2-methylpiperidine-4-carboxylic acid is sourced from PubChem (CID 106745617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).