ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate

C13H15FO3 — CID 155932128

IUPACethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCc2cc(F)ccc21
InChIInChI=1S/C13H15FO3/c1-2-17-12(15)8-13(16)6-5-9-7-10(14)3-4-11(9)13/h3-4,7,16H,2,5-6,8H2,1H3/t13-/m0/s1
InChIKeyPZVQFEMQYQELEE-ZDUSSCGKSA-N
MW238.26 g/mol
LogP1.91
Rot. Bonds3

About ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate

ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate (PubChem CID 155932128) has the molecular formula C13H15FO3 and a molecular weight of 238.26 g/mol. Its IUPAC name is ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate
PubChem CID155932128
Molecular FormulaC13H15FO3
Molecular Weight238.26 g/mol
Exact Mass238.10
IUPAC Nameethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate
SMILESCCOC(=O)C[C@@]1(O)CCc2cc(F)ccc21
InChIInChI=1S/C13H15FO3/c1-2-17-12(15)8-13(16)6-5-9-7-10(14)3-4-11(9)13/h3-4,7,16H,2,5-6,8H2,1H3/t13-/m0/s1
InChIKeyPZVQFEMQYQELEE-ZDUSSCGKSA-N
XLogP1.91
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 ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The IUPAC name of ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate (CID 155932128) is ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The canonical SMILES for ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate is CCOC(=O)C[C@@]1(O)CCc2cc(F)ccc21.
What is the InChIKey of ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
The InChIKey is PZVQFEMQYQELEE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H15FO3/c1-2-17-12(15)8-13(16)6-5-9-7-10(14)3-4-11(9)13/h3-4,7,16H,2,5-6,8H2,1H3/t13-/m0/s1.
What are the key properties of ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate?
ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate has a molecular weight of 238.26 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1S)-5-fluoro-1-hydroxy-2,3-dihydroinden-1-yl]acetate is sourced from PubChem (CID 155932128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).