ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate

C12H12FNO4 — CID 139040136

IUPACethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)N(C)c2cc(F)ccc21
InChIInChI=1S/C12H12FNO4/c1-3-18-11(16)12(17)8-5-4-7(13)6-9(8)14(2)10(12)15/h4-6,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyIAACUSRXDYYNNO-GFCCVEGCSA-N
MW253.23 g/mol
LogP0.55
Rot. Bonds2

About ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate

ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate (PubChem CID 139040136) has the molecular formula C12H12FNO4 and a molecular weight of 253.23 g/mol. Its IUPAC name is ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
PubChem CID139040136
Molecular FormulaC12H12FNO4
Molecular Weight253.23 g/mol
Exact Mass253.08
IUPAC Nameethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate
SMILESCCOC(=O)[C@]1(O)C(=O)N(C)c2cc(F)ccc21
InChIInChI=1S/C12H12FNO4/c1-3-18-11(16)12(17)8-5-4-7(13)6-9(8)14(2)10(12)15/h4-6,17H,3H2,1-2H3/t12-/m1/s1
InChIKeyIAACUSRXDYYNNO-GFCCVEGCSA-N
XLogP0.55
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.23
LogP ≤ 50.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate?
The IUPAC name of ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate (CID 139040136) is ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate.
What is the SMILES notation for ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate?
The canonical SMILES for ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate is CCOC(=O)[C@]1(O)C(=O)N(C)c2cc(F)ccc21.
What is the InChIKey of ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate?
The InChIKey is IAACUSRXDYYNNO-GFCCVEGCSA-N. The full InChI is InChI=1S/C12H12FNO4/c1-3-18-11(16)12(17)8-5-4-7(13)6-9(8)14(2)10(12)15/h4-6,17H,3H2,1-2H3/t12-/m1/s1.
What are the key properties of ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate?
ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate has a molecular weight of 253.23 g/mol, XLogP of 0.55, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-6-fluoro-3-hydroxy-1-methyl-2-oxoindole-3-carboxylate is sourced from PubChem (CID 139040136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).