ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate

C12H13FO3 — CID 57044445

IUPACethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2[C@@]1(O)F
InChIInChI=1S/C12H13FO3/c1-2-16-11(14)10-7-8-5-3-4-6-9(8)12(10,13)15/h3-6,10,15H,2,7H2,1H3/t10-,12-/m0/s1
InChIKeyWVRUYRRNUBIROL-JQWIXIFHSA-N
MW224.23 g/mol
LogP1.54
Rot. Bonds2

About ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate

ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate (PubChem CID 57044445) has the molecular formula C12H13FO3 and a molecular weight of 224.23 g/mol. Its IUPAC name is ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
PubChem CID57044445
Molecular FormulaC12H13FO3
Molecular Weight224.23 g/mol
Exact Mass224.08
IUPAC Nameethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate
SMILESCCOC(=O)[C@@H]1Cc2ccccc2[C@@]1(O)F
InChIInChI=1S/C12H13FO3/c1-2-16-11(14)10-7-8-5-3-4-6-9(8)12(10,13)15/h3-6,10,15H,2,7H2,1H3/t10-,12-/m0/s1
InChIKeyWVRUYRRNUBIROL-JQWIXIFHSA-N
XLogP1.54
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.23
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl (2S,3S)-3-anilino-3-(trifluoromethyl)-1,2-dihydroindene-2-carboxylate
CID 162405344
(3-fluoro-3-hydroxy-1,2-dihydroinden-2-yl) carbamate
CID 174934664
diethyl (2S,3R,4R)-4-ethyl-4-methyl-2,3-dihydro-1H-naphthalene-2,3-dicarboxylate
CID 10495794
cis-ethyl (1R,2R)-2-fluoro-2-phenylcyclopropane-1-carboxylate;methane
CID 158468057
ethyl (1aR,7aS)-1a,2,7,7a-tetrahydro-1H-cyclopropa[b]naphthalene-1-carboxylate
CID 10488912
ethyl 4-ethyl-4-(2-fluorophenyl)pyrrolidine-3-carboxylate
CID 114486764
ethyl 4-methyl-4-[2-(trifluoromethyl)phenyl]pyrrolidine-3-carboxylate
CID 114486741
CID 159251036
CID 159251036
ethyl N-[(2S,3S)-3-hydroxy-3-phenyl-1,2-dihydroinden-2-yl]carbamate
CID 101189373
ethyl (2R,3S)-2-(2-methoxyphenyl)-2-methyl-5-oxooxolane-3-carboxylate
CID 101240165
1,2-difluorobenzene;ethyl cyclopropanecarboxylate
CID 145194547
ethyl 16-azatetracyclo[7.6.1.02,7.010,15]hexadeca-2,4,6,10,12,14-hexaene-1-carboxylate
CID 14271439

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate (CID 57044445) is ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate is CCOC(=O)[C@@H]1Cc2ccccc2[C@@]1(O)F.
What is the InChIKey of ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate?
The InChIKey is WVRUYRRNUBIROL-JQWIXIFHSA-N. The full InChI is InChI=1S/C12H13FO3/c1-2-16-11(14)10-7-8-5-3-4-6-9(8)12(10,13)15/h3-6,10,15H,2,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate?
ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate has a molecular weight of 224.23 g/mol, XLogP of 1.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-fluoro-3-hydroxy-1,2-dihydroindene-2-carboxylate is sourced from PubChem (CID 57044445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).