ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate

C13H17NO3 — CID 166125980

IUPACethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCCOC(=O)CC1c2cc(O)ccc2CC1N
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)7-11-10-6-9(15)4-3-8(10)5-12(11)14/h3-4,6,11-12,15H,2,5,7,14H2,1H3
InChIKeyVIJQEVGBVSHAFZ-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate

ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate (PubChem CID 166125980) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
PubChem CID166125980
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Nameethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate
SMILESCCOC(=O)CC1c2cc(O)ccc2CC1N
InChIInChI=1S/C13H17NO3/c1-2-17-13(16)7-11-10-6-9(15)4-3-8(10)5-12(11)14/h3-4,6,11-12,15H,2,5,7,14H2,1H3
InChIKeyVIJQEVGBVSHAFZ-UHFFFAOYSA-N
XLogP1.31
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate (CID 166125980) is ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate is CCOC(=O)CC1c2cc(O)ccc2CC1N.
What is the InChIKey of ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate?
The InChIKey is VIJQEVGBVSHAFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-2-17-13(16)7-11-10-6-9(15)4-3-8(10)5-12(11)14/h3-4,6,11-12,15H,2,5,7,14H2,1H3.
What are the key properties of ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate?
ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate has a molecular weight of 235.28 g/mol, XLogP of 1.31, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-6-hydroxy-2,3-dihydro-1H-inden-1-yl)acetate is sourced from PubChem (CID 166125980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).