2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid

C17H21NO5 — CID 119214924

IUPAC2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2ccc3c(c2)CCO3)CCOCC1
InChIInChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-17(11-16(20)21)4-7-22-8-5-17/h1-2,9H,3-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyFPFWZOSVCSYFPQ-UHFFFAOYSA-N
MW319.36 g/mol
LogP1.30
Rot. Bonds5

About 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid

2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid (PubChem CID 119214924) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid
PubChem CID119214924
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid
SMILESO=C(O)CC1(NC(=O)Cc2ccc3c(c2)CCO3)CCOCC1
InChIInChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-17(11-16(20)21)4-7-22-8-5-17/h1-2,9H,3-8,10-11H2,(H,18,19)(H,20,21)
InChIKeyFPFWZOSVCSYFPQ-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542026
2-(2,3-dihydro-1-benzofuran-5-yl)acetic acid;methanesulfonic acid
CID 159656752
2-[4-[[2-(4-ethylsulfonylphenyl)acetyl]amino]oxan-4-yl]acetic acid
CID 119214834
methyl 1-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]cyclohexane-1-carboxylate
CID 47019212
2-(2,3-dihydro-1-benzofuran-5-yl)acetate
CID 7130264
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
4-(2,3-dihydro-1-benzofuran-5-carbonylamino)oxane-4-carboxylic acid
CID 115291715
2-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]-2-methylbutanoic acid
CID 119199119
N-[4-(cyanomethyl)phenyl]-2-(2,3-dihydro-1-benzofuran-5-yl)acetamide
CID 134012127
2-[4-[(4-ethylbenzoyl)amino]oxan-4-yl]acetic acid
CID 119215520
N-cyclopentyl-2-(3,4-dihydro-2H-chromen-6-yl)acetamide
CID 110771100
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid?
The IUPAC name of 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid (CID 119214924) is 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid.
What is the SMILES notation for 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid?
The canonical SMILES for 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid is O=C(O)CC1(NC(=O)Cc2ccc3c(c2)CCO3)CCOCC1.
What is the InChIKey of 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid?
The InChIKey is FPFWZOSVCSYFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO5/c19-15(10-12-1-2-14-13(9-12)3-6-23-14)18-17(11-16(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 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid?
2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid has a molecular weight of 319.36 g/mol, XLogP of 1.30, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]amino]oxan-4-yl]acetic acid is sourced from PubChem (CID 119214924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).