ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate

C12H11FO3 — CID 101089978

IUPACethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C12H11FO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7H2,1H3/t12-/m0/s1
InChIKeyKHMCMSCINYUUDM-LBPRGKRZSA-N
MW222.22 g/mol
LogP1.70
Rot. Bonds2

About ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate

ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate (PubChem CID 101089978) has the molecular formula C12H11FO3 and a molecular weight of 222.22 g/mol. Its IUPAC name is ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate
PubChem CID101089978
Molecular FormulaC12H11FO3
Molecular Weight222.22 g/mol
Exact Mass222.07
IUPAC Nameethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate
SMILESCCOC(=O)[C@]1(F)Cc2ccccc2C1=O
InChIInChI=1S/C12H11FO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7H2,1H3/t12-/m0/s1
InChIKeyKHMCMSCINYUUDM-LBPRGKRZSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.22
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The IUPAC name of ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate (CID 101089978) is ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate.
What is the SMILES notation for ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The canonical SMILES for ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate is CCOC(=O)[C@]1(F)Cc2ccccc2C1=O.
What is the InChIKey of ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
The InChIKey is KHMCMSCINYUUDM-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H11FO3/c1-2-16-11(15)12(13)7-8-5-3-4-6-9(8)10(12)14/h3-6H,2,7H2,1H3/t12-/m0/s1.
What are the key properties of ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate?
ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate has a molecular weight of 222.22 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-fluoro-3-oxo-1H-indene-2-carboxylate is sourced from PubChem (CID 101089978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).