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

C15H17NO4 — CID 103535116

IUPAC3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C15H17NO4/c1-19-10-6-7-16(8-10)9-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyKITBNBOHQXNTRO-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.35
Rot. Bonds4

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

3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103535116) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103535116
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
SMILESCOC1CCN(Cc2c(C(=O)O)oc3ccccc23)C1
InChIInChI=1S/C15H17NO4/c1-19-10-6-7-16(8-10)9-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18)
InChIKeyKITBNBOHQXNTRO-UHFFFAOYSA-N
XLogP2.35
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carbohydrazide
CID 103540514
3-[(4-methylpiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 28943269
3-[[3-(dimethylamino)pyrrolidin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 63164375
2-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-3-carbohydrazide
CID 103540522
2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 102959581
3-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 43581649
3-[(4-methoxypiperidin-1-yl)methyl]-1-benzothiophene-2-carboxylic acid
CID 43373071
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
3-[(3-methyl-2-oxopiperidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid
CID 104679851
3-[[4-(4-methoxypyrimidin-2-yl)piperazin-1-yl]methyl]-1-benzofuran-2-carboxylic acid
CID 138003725
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-(2-methoxyethoxymethyl)-1-benzofuran-2-carboxylic acid
CID 43120658

Frequently Asked Questions

What is the IUPAC name of 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid (CID 103535116) is 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is COC1CCN(Cc2c(C(=O)O)oc3ccccc23)C1.
What is the InChIKey of 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is KITBNBOHQXNTRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-19-10-6-7-16(8-10)9-12-11-4-2-3-5-13(11)20-14(12)15(17)18/h2-5,10H,6-9H2,1H3,(H,17,18).
What are the key properties of 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid?
3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxypyrrolidin-1-yl)methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103535116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).