2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid

C11H11NO4 — CID 115141351

IUPAC2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO4/c13-10(11(14)15)12-6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyCYEVBIQEHXRRCV-UHFFFAOYSA-N
MW221.21 g/mol
LogP0.32
Rot. Bonds2

About 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid

2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid (PubChem CID 115141351) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid.

Molecular Properties

Compound Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
PubChem CID115141351
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid
SMILESO=C(O)C(=O)NCc1ccc2c(c1)CCO2
InChIInChI=1S/C11H11NO4/c13-10(11(14)15)12-6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15)
InChIKeyCYEVBIQEHXRRCV-UHFFFAOYSA-N
XLogP0.32
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-oxopropanamide
CID 115175685
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-2-sulfanylacetamide
CID 115167217
(E)-4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-4-oxobut-2-enoic acid
CID 115177230
phenyl N-(2,3-dihydro-1-benzofuran-5-ylmethyl)carbamate
CID 110787080
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-(hydroxymethyl)oxetane-3-carboxamide
CID 115185352
3-(2,3-dihydro-1-benzofuran-5-ylmethylamino)propanoic acid
CID 43804240
5-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)furan-2-carboxamide
CID 110795017
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pentanamide
CID 110787032
4-bromo-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)benzamide
CID 110787047
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)pyridine-4-carboxamide;hydrochloride
CID 110787070
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3,4-difluorobenzamide
CID 110787075
N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-4-(dimethylamino)benzamide
CID 2738883

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid?
The IUPAC name of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid (CID 115141351) is 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid.
What is the SMILES notation for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid?
The canonical SMILES for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid is O=C(O)C(=O)NCc1ccc2c(c1)CCO2.
What is the InChIKey of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid?
The InChIKey is CYEVBIQEHXRRCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10(11(14)15)12-6-7-1-2-9-8(5-7)3-4-16-9/h1-2,5H,3-4,6H2,(H,12,13)(H,14,15).
What are the key properties of 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid?
2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid has a molecular weight of 221.21 g/mol, XLogP of 0.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)-2-oxoacetic acid is sourced from PubChem (CID 115141351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).