(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid

C9H9NO3 — CID 55294350

IUPAC(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESN[C@@H]1COc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H9NO3/c10-7-4-13-8-3-5(9(11)12)1-2-6(7)8/h1-3,7H,4,10H2,(H,11,12)/t7-/m1/s1
InChIKeyJEFZULWYWAAJLI-SSDOTTSWSA-N
MW179.18 g/mol
LogP0.78
Rot. Bonds1

About (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid

(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid (PubChem CID 55294350) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
PubChem CID55294350
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid
SMILESN[C@@H]1COc2cc(C(=O)O)ccc21
InChIInChI=1S/C9H9NO3/c10-7-4-13-8-3-5(9(11)12)1-2-6(7)8/h1-3,7H,4,10H2,(H,11,12)/t7-/m1/s1
InChIKeyJEFZULWYWAAJLI-SSDOTTSWSA-N
XLogP0.78
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The IUPAC name of (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid (CID 55294350) is (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid.
What is the SMILES notation for (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The canonical SMILES for (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid is N[C@@H]1COc2cc(C(=O)O)ccc21.
What is the InChIKey of (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid?
The InChIKey is JEFZULWYWAAJLI-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H9NO3/c10-7-4-13-8-3-5(9(11)12)1-2-6(7)8/h1-3,7H,4,10H2,(H,11,12)/t7-/m1/s1.
What are the key properties of (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid?
(3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid has a molecular weight of 179.18 g/mol, XLogP of 0.78, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-2,3-dihydro-1-benzofuran-6-carboxylic acid is sourced from PubChem (CID 55294350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).