2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

C15H17NO5 — CID 102657573

IUPAC2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2COc3ccccc32)C1
InChIInChI=1S/C15H17NO5/c1-15(21-7-13(17)18)8-16(9-15)14(19)11-6-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,17,18)
InChIKeyZALCWEYIIYYVSH-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.86
Rot. Bonds4

About 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid

2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (PubChem CID 102657573) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
PubChem CID102657573
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid
SMILESCC1(OCC(=O)O)CN(C(=O)C2COc3ccccc32)C1
InChIInChI=1S/C15H17NO5/c1-15(21-7-13(17)18)8-16(9-15)14(19)11-6-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,17,18)
InChIKeyZALCWEYIIYYVSH-UHFFFAOYSA-N
XLogP0.86
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2R)-4-[(3R)-2,3-dihydro-1-benzofuran-3-carbonyl]morpholin-2-yl]acetic acid
CID 124515413
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)azetidin-3-yl]propanoic acid
CID 116681616
2,3-dihydro-1-benzofuran-3-yl-[4-methyl-4-(methylamino)piperidin-1-yl]methanone
CID 115304370
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 136525380
1-(2,3-dihydro-1-benzofuran-3-carbonyl)-2-methylpiperidine-2-carboxylic acid
CID 104595372
[(3R)-2,3-dihydro-1-benzofuran-3-yl]-[(3R)-3-methylpiperazin-1-yl]methanone
CID 124512887
bis(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 174352835
methyl (3S)-2,3-dihydro-1-benzofuran-3-carboxylate
CID 95340884
[2-(aminomethyl)-6-methylmorpholin-4-yl]-(2,3-dihydro-1-benzofuran-3-yl)methanone
CID 102938360
2-[1-(cycloheptanecarbonyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102657218
2-[1-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-methylazetidin-3-yl]oxyacetic acid
CID 102659611
2-[1-[(2-chlorophenyl)methylcarbamoyl]-3-methylazetidin-3-yl]oxyacetic acid
CID 102658478

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The IUPAC name of 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid (CID 102657573) is 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The canonical SMILES for 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is CC1(OCC(=O)O)CN(C(=O)C2COc3ccccc32)C1.
What is the InChIKey of 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
The InChIKey is ZALCWEYIIYYVSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(21-7-13(17)18)8-16(9-15)14(19)11-6-20-12-5-3-2-4-10(11)12/h2-5,11H,6-9H2,1H3,(H,17,18).
What are the key properties of 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid?
2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid has a molecular weight of 291.30 g/mol, XLogP of 0.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3-dihydro-1-benzofuran-3-carbonyl)-3-methylazetidin-3-yl]oxyacetic acid is sourced from PubChem (CID 102657573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).