3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

C16H17NO4 — CID 104679851

IUPAC3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCN(Cc2c(C(=O)O)oc3ccccc23)C1=O
InChIInChI=1S/C16H17NO4/c1-10-5-4-8-17(15(10)18)9-12-11-6-2-3-7-13(11)21-14(12)16(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyMEJVWVXCKVXURJ-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.89
Rot. Bonds3

About 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid

3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 104679851) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID104679851
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1CCCN(Cc2c(C(=O)O)oc3ccccc23)C1=O
InChIInChI=1S/C16H17NO4/c1-10-5-4-8-17(15(10)18)9-12-11-6-2-3-7-13(11)21-14(12)16(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20)
InChIKeyMEJVWVXCKVXURJ-UHFFFAOYSA-N
XLogP2.89
TPSA70.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[(2-oxoazepan-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943253
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 103535116
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
3-[(2-methylcyclohexyl)oxymethyl]-1-benzofuran-2-carboxylic acid
CID 43120657
3-[(4-methyl-6-oxopyridazin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 106548427
3-(cyclohexylsulfanylmethyl)-1-benzofuran-2-carboxylic acid
CID 2478636
3-[(4-methyl-2-oxopyrrolidin-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 63581675
1-[[2-(aminomethyl)phenyl]methyl]-3-methylpiperidin-2-one
CID 104679826
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159
3-[(2-oxopyrimidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943249

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 104679851) is 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is CC1CCCN(Cc2c(C(=O)O)oc3ccccc23)C1=O.
What is the InChIKey of 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is MEJVWVXCKVXURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-5-4-8-17(15(10)18)9-12-11-6-2-3-7-13(11)21-14(12)16(19)20/h2-3,6-7,10H,4-5,8-9H2,1H3,(H,19,20).
What are the key properties of 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 104679851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).