3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid

C16H19NO4 — CID 136583552

IUPAC3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc2c(c1)CCO2)C1CC(C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-17(13-8-12(9-13)16(19)20)15(18)7-10-2-3-14-11(6-10)4-5-21-14/h2-3,6,12-13H,4-5,7-9H2,1H3,(H,19,20)
InChIKeyXSCOWCRNNSYJIS-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.49
Rot. Bonds4

About 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid

3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid (PubChem CID 136583552) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
PubChem CID136583552
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid
SMILESCN(C(=O)Cc1ccc2c(c1)CCO2)C1CC(C(=O)O)C1
InChIInChI=1S/C16H19NO4/c1-17(13-8-12(9-13)16(19)20)15(18)7-10-2-3-14-11(6-10)4-5-21-14/h2-3,6,12-13H,4-5,7-9H2,1H3,(H,19,20)
InChIKeyXSCOWCRNNSYJIS-UHFFFAOYSA-N
XLogP1.49
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-ylmethyl)cyclopropane-1-carboxylic acid
CID 116927075
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]-2-methylpropanoic acid
CID 119200149
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-methylpiperidine-4-carboxylic acid
CID 106745447
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclobutane-1-carboxylic acid
CID 81008337
3-[2,3-dihydro-1-benzofuran-5-ylmethyl(methyl)amino]-3-oxopropanoic acid
CID 115163484
2-amino-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-N-methylacetamide
CID 115151665
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-4-methylsulfanylbutanoic acid
CID 110209996
2-(2,3-dihydro-1-benzofuran-5-yl)-N-methyl-N-[2-(4-morpholin-4-ylanilino)-2-oxoethyl]acetamide
CID 55487167
N-cyclopentyl-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)acetamide
CID 71933671
1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-methylpyrrolidine-3-carboxylic acid
CID 65062998

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid (CID 136583552) is 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid is CN(C(=O)Cc1ccc2c(c1)CCO2)C1CC(C(=O)O)C1.
What is the InChIKey of 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid?
The InChIKey is XSCOWCRNNSYJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-17(13-8-12(9-13)16(19)20)15(18)7-10-2-3-14-11(6-10)4-5-21-14/h2-3,6,12-13H,4-5,7-9H2,1H3,(H,19,20).
What are the key properties of 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid?
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid has a molecular weight of 289.33 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-methylamino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 136583552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).