1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid

C18H21NO4 — CID 122112700

IUPAC1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc2occ(C(=O)N3CC(C(=O)O)CCC3C)c2cc1C
InChIInChI=1S/C18H21NO4/c1-10-6-14-15(9-23-16(14)7-11(10)2)17(20)19-8-13(18(21)22)5-4-12(19)3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyFXCGBQVCXFLUSQ-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.37
Rot. Bonds2

About 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid

1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid (PubChem CID 122112700) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
PubChem CID122112700
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Name1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
SMILESCc1cc2occ(C(=O)N3CC(C(=O)O)CCC3C)c2cc1C
InChIInChI=1S/C18H21NO4/c1-10-6-14-15(9-23-16(14)7-11(10)2)17(20)19-8-13(18(21)22)5-4-12(19)3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,22)
InChIKeyFXCGBQVCXFLUSQ-UHFFFAOYSA-N
XLogP3.37
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(5,6-dimethyl-1-benzofuran-3-yl)acetyl]-6-methylpiperidine-3-carboxylic acid
CID 122114359
1-(2,5-dimethylfuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083917
1-(2,4-dimethyl-5-nitrobenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122112684
1-(3,5-dimethylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113561
1-(5-bromo-3-methylfuran-2-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122113905
1-(4,5-dimethylthiophene-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122112886
6-methyl-1-(2-methylquinoline-4-carbonyl)piperidine-3-carboxylic acid
CID 122083564
5,6-dimethyl-1-benzofuran-3-carboxylic acid
CID 75458261
1-(furan-3-carbonyl)-6-methylpiperidine-3-carboxylic acid
CID 122083728
6-methyl-1-(5-methyl-1-propan-2-ylpyrazole-4-carbonyl)piperidine-3-carboxylic acid
CID 122112768
1-(3-fluoro-4-methylbenzoyl)-6-methylpiperidine-3-carboxylic acid
CID 122083734
1-[5-(dimethylsulfamoyl)-2-methylfuran-3-carbonyl]-6-methylpiperidine-3-carboxylic acid
CID 122113960

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The IUPAC name of 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid (CID 122112700) is 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid.
What is the SMILES notation for 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The canonical SMILES for 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid is Cc1cc2occ(C(=O)N3CC(C(=O)O)CCC3C)c2cc1C.
What is the InChIKey of 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid?
The InChIKey is FXCGBQVCXFLUSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-10-6-14-15(9-23-16(14)7-11(10)2)17(20)19-8-13(18(21)22)5-4-12(19)3/h6-7,9,12-13H,4-5,8H2,1-3H3,(H,21,22).
What are the key properties of 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid?
1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid has a molecular weight of 315.37 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dimethyl-1-benzofuran-3-carbonyl)-6-methylpiperidine-3-carboxylic acid is sourced from PubChem (CID 122112700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).