1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid

C15H17NO3 — CID 116958973

IUPAC1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCNC(c1coc2ccccc12)C1(C(=O)O)CCC1
InChIInChI=1S/C15H17NO3/c1-16-13(15(14(17)18)7-4-8-15)11-9-19-12-6-3-2-5-10(11)12/h2-3,5-6,9,13,16H,4,7-8H2,1H3,(H,17,18)
InChIKeyDSYZKTRABXBGCH-UHFFFAOYSA-N
MW259.31 g/mol
LogP2.95
Rot. Bonds4

About 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid

1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid (PubChem CID 116958973) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
PubChem CID116958973
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid
SMILESCNC(c1coc2ccccc12)C1(C(=O)O)CCC1
InChIInChI=1S/C15H17NO3/c1-16-13(15(14(17)18)7-4-8-15)11-9-19-12-6-3-2-5-10(11)12/h2-3,5-6,9,13,16H,4,7-8H2,1H3,(H,17,18)
InChIKeyDSYZKTRABXBGCH-UHFFFAOYSA-N
XLogP2.95
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylic acid
CID 116943154
1-[(2,5-dimethylphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958928
2-amino-3-(1-benzofuran-3-yl)-3-(methylamino)propanoic acid
CID 116957427
methyl 1-[amino(1-benzofuran-3-yl)methyl]cyclopropane-1-carboxylate
CID 116944424
2-[1-benzofuran-3-yl(methylamino)methyl]butanoic acid
CID 116959746
1-(1-benzofuran-3-ylcarbamoyl)cyclobutane-1-carboxylic acid
CID 115183832
methyl 1-[(2-bromophenyl)-(methylamino)methyl]cyclobutane-1-carboxylate
CID 116959138
methyl 1-[methylamino-(2-methylphenyl)methyl]cyclobutane-1-carboxylate
CID 116959124
1-[(5-fluoro-2-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958937
1-[(4-methoxyphenyl)-(methylamino)methyl]cyclobutane-1-carboxylic acid
CID 116958932
1-amino-1-(1-benzofuran-3-yl)propan-2-one
CID 55273195
1-(1-benzofuran-3-yl)-2,2,2-trifluoro-N-methylethanamine
CID 116961416

Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid (CID 116958973) is 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid is CNC(c1coc2ccccc12)C1(C(=O)O)CCC1.
What is the InChIKey of 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid?
The InChIKey is DSYZKTRABXBGCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-16-13(15(14(17)18)7-4-8-15)11-9-19-12-6-3-2-5-10(11)12/h2-3,5-6,9,13,16H,4,7-8H2,1H3,(H,17,18).
What are the key properties of 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid?
1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid has a molecular weight of 259.31 g/mol, XLogP of 2.95, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-3-yl(methylamino)methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 116958973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).