1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid

C19H23NO4 — CID 122114359

IUPAC1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc2occ(CC(=O)N3CC(C(=O)O)CCC3C)c2cc1C
InChIInChI=1S/C19H23NO4/c1-11-6-16-15(10-24-17(16)7-12(11)2)8-18(21)20-9-14(19(22)23)5-4-13(20)3/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyCNGTXJGKZIFIBS-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.30
Rot. Bonds3

About 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid

1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid (PubChem CID 122114359) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
PubChem CID122114359
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc2occ(CC(=O)N3CC(C(=O)O)CCC3C)c2cc1C
InChIInChI=1S/C19H23NO4/c1-11-6-16-15(10-24-17(16)7-12(11)2)8-18(21)20-9-14(19(22)23)5-4-13(20)3/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,22,23)
InChIKeyCNGTXJGKZIFIBS-UHFFFAOYSA-N
XLogP3.30
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112700
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(2-methylpiperazin-1-yl)ethanone
CID 119470384
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
(3R,6S)-6-methyl-1-(2-phenylacetyl)piperidine-3-carboxylic acid
CID 169210694
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-(3-methylpiperazin-1-yl)ethanone
CID 119576743
2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264
1-[2-(2-chloro-4-fluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122113095
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(morpholine-4-carbonyl)piperidin-1-yl]ethanone
CID 51152741
2-(5,6-dimethyl-1-benzofuran-3-yl)-1-[4-(2-methylpropyl)piperazin-1-yl]ethanone
CID 55339010
1-[2-(3,4-difluorophenyl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122083685
1-[(3aS,6aS)-1,1-dioxo-2,3,3a,4,6,6a-hexahydrothieno[2,3-c]pyrrol-5-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone
CID 136587791
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(5,6-dimethyl-1-benzofuran-3-yl)acetate
CID 7251941

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid (CID 122114359) is 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid is Cc1cc2occ(CC(=O)N3CC(C(=O)O)CCC3C)c2cc1C.
What is the InChIKey of 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid?
The InChIKey is CNGTXJGKZIFIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-11-6-16-15(10-24-17(16)7-12(11)2)8-18(21)20-9-14(19(22)23)5-4-13(20)3/h6-7,10,13-14H,4-5,8-9H2,1-3H3,(H,22,23).
What are the key properties of 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid?
1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid has a molecular weight of 329.40 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122114359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).