1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid

C16H17NO4 — CID 43239499

IUPAC1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(CC(=O)N3CCCC3C(=O)O)coc2c1
InChIInChI=1S/C16H17NO4/c1-10-4-5-12-11(9-21-14(12)7-10)8-15(18)17-6-2-3-13(17)16(19)20/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyNNQCIKJKESBPAH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.36
Rot. Bonds3

About 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid

1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 43239499) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
PubChem CID43239499
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc2c(CC(=O)N3CCCC3C(=O)O)coc2c1
InChIInChI=1S/C16H17NO4/c1-10-4-5-12-11(9-21-14(12)7-10)8-15(18)17-6-2-3-13(17)16(19)20/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,19,20)
InChIKeyNNQCIKJKESBPAH-UHFFFAOYSA-N
XLogP2.36
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 ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(6-methyl-1-benzofuran-3-yl)-1-(2-methylpiperidin-1-yl)ethanone
CID 18872264
2-(6-methyl-1-benzofuran-3-yl)-1-[(2S)-2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CID 51504317
1-[(2R)-2-(1,4-dimethylimidazol-2-yl)pyrrolidin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 124970536
2-(6-methyl-1-benzofuran-3-yl)-1-(4-methylpiperidin-1-yl)ethanone
CID 18872267
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
methyl (2S)-1-[2-(7-methyl-2-oxochromen-4-yl)acetyl]pyrrolidine-2-carboxylate
CID 171388451
2-(6-methyl-1-benzofuran-3-yl)-N-(1-phenylpiperidin-3-yl)acetamide
CID 86954354
2-(6-methyl-1-benzofuran-3-yl)-1-[(3R)-3-(1H-pyrazol-5-yl)piperidin-1-yl]ethanone
CID 124964719
1-[2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetyl]pyrrolidine-2-carboxylic acid
CID 43239484
1-[2-(aminomethyl)pyrrolidin-1-yl]-2-(5,6-dimethyl-1-benzofuran-3-yl)ethanone;hydrochloride
CID 119631320
[2-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(6-methyl-1-benzofuran-3-yl)acetate
CID 7901485
1-[4-(2-fluorophenyl)piperazin-1-yl]-2-(6-methyl-1-benzofuran-3-yl)ethanone
CID 18872277

Frequently Asked Questions

What is the IUPAC name of 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid (CID 43239499) is 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid is Cc1ccc2c(CC(=O)N3CCCC3C(=O)O)coc2c1.
What is the InChIKey of 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NNQCIKJKESBPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-10-4-5-12-11(9-21-14(12)7-10)8-15(18)17-6-2-3-13(17)16(19)20/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,19,20).
What are the key properties of 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid?
1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(6-methyl-1-benzofuran-3-yl)acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 43239499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).