3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid

C17H21NO3 — CID 103256685

IUPAC3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1(C)C(NCc2c(C(=O)O)oc3ccccc23)C1(C)C
InChIInChI=1S/C17H21NO3/c1-16(2)15(17(16,3)4)18-9-11-10-7-5-6-8-12(10)21-13(11)14(19)20/h5-8,15,18H,9H2,1-4H3,(H,19,20)
InChIKeyJGQJAUZEHUKPBR-UHFFFAOYSA-N
MW287.36 g/mol
LogP3.66
Rot. Bonds4

About 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid

3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid (PubChem CID 103256685) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
PubChem CID103256685
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid
SMILESCC1(C)C(NCc2c(C(=O)O)oc3ccccc23)C1(C)C
InChIInChI=1S/C17H21NO3/c1-16(2)15(17(16,3)4)18-9-11-10-7-5-6-8-12(10)21-13(11)14(19)20/h5-8,15,18H,9H2,1-4H3,(H,19,20)
InChIKeyJGQJAUZEHUKPBR-UHFFFAOYSA-N
XLogP3.66
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid with MolForge

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Related Compounds

3-[(oxan-4-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103239302
3-[[(1-ethylcyclobutyl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103264746
3-[[(1-methylpyrrolidin-3-yl)amino]methyl]-1-benzofuran-2-carboxylic acid
CID 103245535
3-(propylaminomethyl)-1-benzofuran-2-carboxylic acid
CID 103235081
3-[(thiolan-3-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103268972
3-[(2-iodoanilino)methyl]-1-benzofuran-2-carboxylic acid
CID 103236953
3-[(2-methylbut-3-yn-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103252039
3-[(dicyclopropylmethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103247350
3-[(2,2,2-trifluoroethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103235292
3-[(2-methylsulfonylethylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103240227
3-[(4-hydroxypentan-2-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103263679
3-[(piperidin-1-ylamino)methyl]-1-benzofuran-2-carboxylic acid
CID 103261159

Frequently Asked Questions

What is the IUPAC name of 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid (CID 103256685) is 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid is CC1(C)C(NCc2c(C(=O)O)oc3ccccc23)C1(C)C.
What is the InChIKey of 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
The InChIKey is JGQJAUZEHUKPBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-16(2)15(17(16,3)4)18-9-11-10-7-5-6-8-12(10)21-13(11)14(19)20/h5-8,15,18H,9H2,1-4H3,(H,19,20).
What are the key properties of 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid?
3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid has a molecular weight of 287.36 g/mol, XLogP of 3.66, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2,2,3,3-tetramethylcyclopropyl)amino]methyl]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 103256685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).