ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

C13H15FO3 — CID 134965325

IUPACethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)[C@]1(O)CCc2ccccc21
InChIInChI=1S/C13H15FO3/c1-2-17-12(15)11(14)13(16)8-7-9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8H2,1H3/t11?,13-/m0/s1
InChIKeyKKICSHDJMMJJLK-YUZLPWPTSA-N
MW238.26 g/mol
LogP1.72
Rot. Bonds3

About ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate

ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (PubChem CID 134965325) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
PubChem CID134965325
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C(F)[C@]1(O)CCc2ccccc21
InChIInChI=1S/C13H15FO3/c1-2-17-12(15)11(14)13(16)8-7-9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8H2,1H3/t11?,13-/m0/s1
InChIKeyKKICSHDJMMJJLK-YUZLPWPTSA-N
XLogP1.72
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate (CID 134965325) is ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is CCOC(=O)C(F)[C@]1(O)CCc2ccccc21.
What is the InChIKey of ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The InChIKey is KKICSHDJMMJJLK-YUZLPWPTSA-N. The full InChI is InChI=1S/C13H15FO3/c1-2-17-12(15)11(14)13(16)8-7-9-5-3-4-6-10(9)13/h3-6,11,16H,2,7-8H2,1H3/t11?,13-/m0/s1.
What are the key properties of ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate has a molecular weight of 238.26 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-fluoro-2-[(1S)-1-hydroxy-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 134965325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).