2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid

C13H15NO3 — CID 115467481

IUPAC2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCCc2occc21
InChIInChI=1S/C13H15NO3/c1-2-7-14(9-13(15)16)11-4-3-5-12-10(11)6-8-17-12/h1,6,8,11H,3-5,7,9H2,(H,15,16)
InChIKeyADIWSXQROINSGU-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.68
Rot. Bonds4

About 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid

2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid (PubChem CID 115467481) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
PubChem CID115467481
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid
SMILESC#CCN(CC(=O)O)C1CCCc2occc21
InChIInChI=1S/C13H15NO3/c1-2-7-14(9-13(15)16)11-4-3-5-12-10(11)6-8-17-12/h1,6,8,11H,3-5,7,9H2,(H,15,16)
InChIKeyADIWSXQROINSGU-UHFFFAOYSA-N
XLogP1.68
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The IUPAC name of 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid (CID 115467481) is 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The canonical SMILES for 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid is C#CCN(CC(=O)O)C1CCCc2occc21.
What is the InChIKey of 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
The InChIKey is ADIWSXQROINSGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-2-7-14(9-13(15)16)11-4-3-5-12-10(11)6-8-17-12/h1,6,8,11H,3-5,7,9H2,(H,15,16).
What are the key properties of 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid?
2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[prop-2-ynyl(4,5,6,7-tetrahydro-1-benzofuran-4-yl)amino]acetic acid is sourced from PubChem (CID 115467481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).