3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid

C17H17NO4 — CID 129466653

IUPAC3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)N[C@@H]1CCCc2occc21
InChIInChI=1S/C17H17NO4/c19-16(10-11-3-1-4-12(9-11)17(20)21)18-14-5-2-6-15-13(14)7-8-22-15/h1,3-4,7-9,14H,2,5-6,10H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyNPNQIXYRYMDQBO-CQSZACIVSA-N
MW299.33 g/mol
LogP2.71
Rot. Bonds4

About 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid

3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid (PubChem CID 129466653) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid.

Molecular Properties

Compound Name3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid
PubChem CID129466653
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid
SMILESO=C(Cc1cccc(C(=O)O)c1)N[C@@H]1CCCc2occc21
InChIInChI=1S/C17H17NO4/c19-16(10-11-3-1-4-12(9-11)17(20)21)18-14-5-2-6-15-13(14)7-8-22-15/h1,3-4,7-9,14H,2,5-6,10H2,(H,18,19)(H,20,21)/t14-/m1/s1
InChIKeyNPNQIXYRYMDQBO-CQSZACIVSA-N
XLogP2.71
TPSA79.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid?
The IUPAC name of 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid (CID 129466653) is 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid.
What is the SMILES notation for 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid?
The canonical SMILES for 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid is O=C(Cc1cccc(C(=O)O)c1)N[C@@H]1CCCc2occc21.
What is the InChIKey of 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid?
The InChIKey is NPNQIXYRYMDQBO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H17NO4/c19-16(10-11-3-1-4-12(9-11)17(20)21)18-14-5-2-6-15-13(14)7-8-22-15/h1,3-4,7-9,14H,2,5-6,10H2,(H,18,19)(H,20,21)/t14-/m1/s1.
What are the key properties of 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid?
3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid has a molecular weight of 299.33 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-oxo-2-[[(4R)-4,5,6,7-tetrahydro-1-benzofuran-4-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 129466653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).