2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid

C15H19FO4 — CID 103974974

IUPAC2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)c1ccccc1F
InChIInChI=1S/C15H19FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-7-5-6-8-12(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyLLEVCKCVYOJMPX-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.76
Rot. Bonds6

About 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid

2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid (PubChem CID 103974974) has the molecular formula C15H19FO4 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
PubChem CID103974974
Molecular FormulaC15H19FO4
Molecular Weight282.31 g/mol
Exact Mass282.13
IUPAC Name2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid
SMILESCCOC(=O)C(CC(C)C)(C(=O)O)c1ccccc1F
InChIInChI=1S/C15H19FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-7-5-6-8-12(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18)
InChIKeyLLEVCKCVYOJMPX-UHFFFAOYSA-N
XLogP2.76
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-2-(2-fluorophenyl)pent-4-enoic acid
CID 103974975
2-ethoxycarbonyl-2-(4-fluorophenyl)-4-methylpentanoic acid
CID 103974807
diethyl 2-benzyl-2-(2-fluorophenyl)propanedioate
CID 114982602
2-(4-chlorophenyl)-2-ethoxycarbonyl-4-methylpentanoic acid
CID 103974743
2-ethoxycarbonyl-4-hydroxy-2-phenylpentanoic acid
CID 113360489
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-4-methylhexanoate
CID 106490548
2-ethoxycarbonyl-4,4,4-trifluoro-2-(2-methylphenyl)butanoic acid
CID 103974790
3-ethoxy-2-(ethoxymethyl)-2-(2-methylphenyl)-3-oxopropanoic acid
CID 103985457
bis(2-methylpropyl) 2-(2-methylpropyl)-2-phenylpropanedioate
CID 118088533
ethyl 2-anilino-4-methyl-2-(2-methylpropyl)pentanoate
CID 114868091
ethyl 2-(aminomethyl)-2-(2-fluorophenyl)-6-hydroxyhexanoate
CID 106490555
2-ethoxycarbonyl-2-phenylhex-5-ynoic acid
CID 103974572

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid?
The IUPAC name of 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid (CID 103974974) is 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid is CCOC(=O)C(CC(C)C)(C(=O)O)c1ccccc1F.
What is the InChIKey of 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid?
The InChIKey is LLEVCKCVYOJMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FO4/c1-4-20-14(19)15(13(17)18,9-10(2)3)11-7-5-6-8-12(11)16/h5-8,10H,4,9H2,1-3H3,(H,17,18).
What are the key properties of 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid?
2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-2-(2-fluorophenyl)-4-methylpentanoic acid is sourced from PubChem (CID 103974974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).