4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid

C17H21NO5 — CID 120542026

IUPAC4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-11-17(16(20)21)4-7-22-8-5-17/h1-2,9H,3-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyTZNAJNJEVKXKOR-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.16
Rot. Bonds5

About 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid

4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid (PubChem CID 120542026) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
PubChem CID120542026
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
SMILESO=C(Cc1ccc2c(c1)CCO2)NCC1(C(=O)O)CCOCC1
InChIInChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-11-17(16(20)21)4-7-22-8-5-17/h1-2,9H,3-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyTZNAJNJEVKXKOR-UHFFFAOYSA-N
XLogP1.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)acetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544014
2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214924
4-[[[2-(3-fluorophenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 115438203
2-(2,3-dihydro-1-benzofuran-5-yl)-N-[[4-(methoxymethyl)piperidin-4-yl]methyl]acetamide
CID 120887242
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
4-[[[2-(3-methoxyphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541531
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]cyclopentane-1-carboxylic acid
CID 79426418
4-[[(2-thiophen-3-ylacetyl)amino]methyl]oxane-4-carboxylic acid
CID 113309985
4-[[[2-(6-methyl-3-pyridinyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120541563
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
2-(1,3-benzodioxol-5-yl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]acetamide
CID 122136652
4-[[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120543391

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid (CID 120542026) is 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid is O=C(Cc1ccc2c(c1)CCO2)NCC1(C(=O)O)CCOCC1.
What is the InChIKey of 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
The InChIKey is TZNAJNJEVKXKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-11-17(16(20)21)4-7-22-8-5-17/h1-2,9H,3-8,10-11H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid?
4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid has a molecular weight of 319.36 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 120542026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).