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

C15H17NO4 — CID 103356642

IUPAC2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(O)CCN(Cc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C15H17NO4/c1-15(19)6-7-16(9-15)8-12-13(14(17)18)10-4-2-3-5-11(10)20-12/h2-5,19H,6-9H2,1H3,(H,17,18)
InChIKeyDJGANNGRDUSOIT-UHFFFAOYSA-N
MW275.30 g/mol
LogP2.09
Rot. Bonds3

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

2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (PubChem CID 103356642) has the molecular formula C15H17NO4 and a molecular weight of 275.30 g/mol. Its IUPAC name is 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.

Molecular Properties

Compound Name2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
PubChem CID103356642
Molecular FormulaC15H17NO4
Molecular Weight275.30 g/mol
Exact Mass275.12
IUPAC Name2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
SMILESCC1(O)CCN(Cc2oc3ccccc3c2C(=O)O)C1
InChIInChI=1S/C15H17NO4/c1-15(19)6-7-16(9-15)8-12-13(14(17)18)10-4-2-3-5-11(10)20-12/h2-5,19H,6-9H2,1H3,(H,17,18)
InChIKeyDJGANNGRDUSOIT-UHFFFAOYSA-N
XLogP2.09
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.30
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-methylpiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273770
2-[(4-hydroxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62273423
2-[(3-oxopiperazin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 62274294
2-[[(2,2-dimethylcyclopropyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244121
2-[[(1-methylcyclohexyl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103244865
2-[(3-methoxypiperidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 102959581
2-[(1,3-dioxoisoindol-2-yl)methyl]-1-benzofuran-3-carboxylic acid
CID 130715179
2-(propan-2-ylsulfonylmethyl)-1-benzofuran-3-carboxylic acid
CID 55054104
2-(piperidin-1-ylmethyl)-1-benzofuran-3-carbohydrazide
CID 63569906
2-[(cyclopropylmethylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103231163
2-[(morpholin-4-ylamino)methyl]-1-benzofuran-3-carboxylic acid
CID 103261059
2-[[(1-methylpiperidin-4-yl)amino]methyl]-1-benzofuran-3-carboxylic acid
CID 103237803

Frequently Asked Questions

What is the IUPAC name of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The IUPAC name of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid (CID 103356642) is 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid.
What is the SMILES notation for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The canonical SMILES for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is CC1(O)CCN(Cc2oc3ccccc3c2C(=O)O)C1.
What is the InChIKey of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
The InChIKey is DJGANNGRDUSOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO4/c1-15(19)6-7-16(9-15)8-12-13(14(17)18)10-4-2-3-5-11(10)20-12/h2-5,19H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid?
2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid has a molecular weight of 275.30 g/mol, XLogP of 2.09, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-hydroxy-3-methylpyrrolidin-1-yl)methyl]-1-benzofuran-3-carboxylic acid is sourced from PubChem (CID 103356642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).