tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

C14H16O4 — CID 15965724

IUPACtert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-13(2,3)18-12(16)14(17)8-9-6-4-5-7-10(9)11(14)15/h4-7,17H,8H2,1-3H3/t14-/m0/s1
InChIKeyHCYKTBWCABAQCC-AWEZNQCLSA-N
MW248.28 g/mol
LogP1.50
Rot. Bonds1

About tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate

tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (PubChem CID 15965724) has the molecular formula C14H16O4 and a molecular weight of 248.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
PubChem CID15965724
Molecular FormulaC14H16O4
Molecular Weight248.28 g/mol
Exact Mass248.10
IUPAC Nametert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@]1(O)Cc2ccccc2C1=O
InChIInChI=1S/C14H16O4/c1-13(2,3)18-12(16)14(17)8-9-6-4-5-7-10(9)11(14)15/h4-7,17H,8H2,1-3H3/t14-/m0/s1
InChIKeyHCYKTBWCABAQCC-AWEZNQCLSA-N
XLogP1.50
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.50
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 tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate (CID 15965724) is tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is CC(C)(C)OC(=O)[C@]1(O)Cc2ccccc2C1=O.
What is the InChIKey of tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
The InChIKey is HCYKTBWCABAQCC-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H16O4/c1-13(2,3)18-12(16)14(17)8-9-6-4-5-7-10(9)11(14)15/h4-7,17H,8H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate?
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate has a molecular weight of 248.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 15965724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).