3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid

C15H17NO3 — CID 167769667

IUPAC3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(NCc2cccc3ccoc23)C1
InChIInChI=1S/C15H17NO3/c1-15(14(17)18)7-12(8-15)16-9-11-4-2-3-10-5-6-19-13(10)11/h2-6,12,16H,7-9H2,1H3,(H,17,18)
InChIKeyGBRXLUZOWVVKRS-UHFFFAOYSA-N
MW259.30 g/mol
LogP2.78
Rot. Bonds4

About 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid

3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid (PubChem CID 167769667) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid
PubChem CID167769667
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid
SMILESCC1(C(=O)O)CC(NCc2cccc3ccoc23)C1
InChIInChI=1S/C15H17NO3/c1-15(14(17)18)7-12(8-15)16-9-11-4-2-3-10-5-6-19-13(10)11/h2-6,12,16H,7-9H2,1H3,(H,17,18)
InChIKeyGBRXLUZOWVVKRS-UHFFFAOYSA-N
XLogP2.78
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid?
The IUPAC name of 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid (CID 167769667) is 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid?
The canonical SMILES for 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid is CC1(C(=O)O)CC(NCc2cccc3ccoc23)C1.
What is the InChIKey of 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid?
The InChIKey is GBRXLUZOWVVKRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(14(17)18)7-12(8-15)16-9-11-4-2-3-10-5-6-19-13(10)11/h2-6,12,16H,7-9H2,1H3,(H,17,18).
What are the key properties of 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid?
3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid has a molecular weight of 259.30 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-7-ylmethylamino)-1-methylcyclobutane-1-carboxylic acid is sourced from PubChem (CID 167769667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).