(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid

C11H11FO3 — CID 97303906

IUPAC(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid
SMILESCCc1cc([C@@H](C=O)C(=O)O)ccc1F
InChIInChI=1S/C11H11FO3/c1-2-7-5-8(3-4-10(7)12)9(6-13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyCBQPCEXYCJIEMR-SECBINFHSA-N
MW210.20 g/mol
LogP1.76
Rot. Bonds4

About (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid

(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid (PubChem CID 97303906) has the molecular formula C11H11FO3 and a molecular weight of 210.20 g/mol. Its IUPAC name is (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid.

Molecular Properties

Compound Name(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid
PubChem CID97303906
Molecular FormulaC11H11FO3
Molecular Weight210.20 g/mol
Exact Mass210.07
IUPAC Name(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid
SMILESCCc1cc([C@@H](C=O)C(=O)O)ccc1F
InChIInChI=1S/C11H11FO3/c1-2-7-5-8(3-4-10(7)12)9(6-13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15)/t9-/m1/s1
InChIKeyCBQPCEXYCJIEMR-SECBINFHSA-N
XLogP1.76
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.20
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid?
The IUPAC name of (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid (CID 97303906) is (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid.
What is the SMILES notation for (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid?
The canonical SMILES for (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid is CCc1cc([C@@H](C=O)C(=O)O)ccc1F.
What is the InChIKey of (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid?
The InChIKey is CBQPCEXYCJIEMR-SECBINFHSA-N. The full InChI is InChI=1S/C11H11FO3/c1-2-7-5-8(3-4-10(7)12)9(6-13)11(14)15/h3-6,9H,2H2,1H3,(H,14,15)/t9-/m1/s1.
What are the key properties of (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid?
(2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid has a molecular weight of 210.20 g/mol, XLogP of 1.76, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3-ethyl-4-fluorophenyl)-3-oxopropanoic acid is sourced from PubChem (CID 97303906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).