ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate

C14H19NO4 — CID 166125940

IUPACethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
SMILESCCOC(=O)CCOC1c2cc(O)ccc2CC1N
InChIInChI=1S/C14H19NO4/c1-2-18-13(17)5-6-19-14-11-8-10(16)4-3-9(11)7-12(14)15/h3-4,8,12,14,16H,2,5-7,15H2,1H3
InChIKeyXSKRLUOBNHVFKP-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.29
Rot. Bonds5

About ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate

ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate (PubChem CID 166125940) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
PubChem CID166125940
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Nameethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate
SMILESCCOC(=O)CCOC1c2cc(O)ccc2CC1N
InChIInChI=1S/C14H19NO4/c1-2-18-13(17)5-6-19-14-11-8-10(16)4-3-9(11)7-12(14)15/h3-4,8,12,14,16H,2,5-7,15H2,1H3
InChIKeyXSKRLUOBNHVFKP-UHFFFAOYSA-N
XLogP1.29
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The IUPAC name of ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate (CID 166125940) is ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate.
What is the SMILES notation for ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The canonical SMILES for ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate is CCOC(=O)CCOC1c2cc(O)ccc2CC1N.
What is the InChIKey of ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
The InChIKey is XSKRLUOBNHVFKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-2-18-13(17)5-6-19-14-11-8-10(16)4-3-9(11)7-12(14)15/h3-4,8,12,14,16H,2,5-7,15H2,1H3.
What are the key properties of ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate?
ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate has a molecular weight of 265.31 g/mol, XLogP of 1.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)oxy]propanoate is sourced from PubChem (CID 166125940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).