1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid

C13H15NO3 — CID 79230205

IUPAC1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2COc3ccccc32)C1
InChIInChI=1S/C13H15NO3/c15-13(16)9-5-14(6-9)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,9-10H,5-8H2,(H,15,16)
InChIKeyHNXGDNYUTGNSJJ-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.18
Rot. Bonds3

About 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid

1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid (PubChem CID 79230205) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
PubChem CID79230205
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid
SMILESO=C(O)C1CN(CC2COc3ccccc32)C1
InChIInChI=1S/C13H15NO3/c15-13(16)9-5-14(6-9)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,9-10H,5-8H2,(H,15,16)
InChIKeyHNXGDNYUTGNSJJ-UHFFFAOYSA-N
XLogP1.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)azetidin-3-yl]acetic acid
CID 104768932
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-N'-hydroxypiperidine-4-carboximidamide
CID 79229225
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-3-methylpiperidine-2-carboxylic acid
CID 107072320
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidin-3-amine
CID 79230283
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)piperidine-3-carbaldehyde
CID 79230311
1-(azepan-1-yl)-2-(2,3-dihydro-1-benzofuran-3-yl)ethanone
CID 110753812
4-(2,3-dihydro-1-benzofuran-3-yl)-2-methylbutanoic acid
CID 81008371
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)azetidine-3-carboxylic acid
CID 66364000
(4aS,7aS)-6-(2,3-dihydro-1-benzofuran-3-ylmethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682874
4-(2,3-dihydro-1-benzofuran-3-ylmethyl)morpholine-2-carbothioamide
CID 79680757
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)-6-methyl-2-oxopyridine-3-carboxylic acid
CID 79219227
(2R)-2-(2,3-dihydro-1-benzofuran-3-ylmethylamino)propanoic acid
CID 83194430

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid?
The IUPAC name of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid (CID 79230205) is 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid?
The canonical SMILES for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid is O=C(O)C1CN(CC2COc3ccccc32)C1.
What is the InChIKey of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid?
The InChIKey is HNXGDNYUTGNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c15-13(16)9-5-14(6-9)7-10-8-17-12-4-2-1-3-11(10)12/h1-4,9-10H,5-8H2,(H,15,16).
What are the key properties of 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid?
1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid has a molecular weight of 233.27 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1-benzofuran-3-ylmethyl)azetidine-3-carboxylic acid is sourced from PubChem (CID 79230205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).