3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid

C13H17NO4 — CID 166125462

IUPAC3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
SMILESCOc1cccc2c1CC(N)C2OCCC(=O)O
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-3-8-9(11)7-10(14)13(8)18-6-5-12(15)16/h2-4,10,13H,5-7,14H2,1H3,(H,15,16)
InChIKeyOKIXHRCYVIVEOX-UHFFFAOYSA-N
MW251.28 g/mol
LogP1.11
Rot. Bonds5

About 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid

3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid (PubChem CID 166125462) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid.

Molecular Properties

Compound Name3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
PubChem CID166125462
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid
SMILESCOc1cccc2c1CC(N)C2OCCC(=O)O
InChIInChI=1S/C13H17NO4/c1-17-11-4-2-3-8-9(11)7-10(14)13(8)18-6-5-12(15)16/h2-4,10,13H,5-7,14H2,1H3,(H,15,16)
InChIKeyOKIXHRCYVIVEOX-UHFFFAOYSA-N
XLogP1.11
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid?
The IUPAC name of 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid (CID 166125462) is 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid.
What is the SMILES notation for 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid?
The canonical SMILES for 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid is COc1cccc2c1CC(N)C2OCCC(=O)O.
What is the InChIKey of 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid?
The InChIKey is OKIXHRCYVIVEOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-17-11-4-2-3-8-9(11)7-10(14)13(8)18-6-5-12(15)16/h2-4,10,13H,5-7,14H2,1H3,(H,15,16).
What are the key properties of 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid?
3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid has a molecular weight of 251.28 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-amino-4-methoxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoic acid is sourced from PubChem (CID 166125462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).