2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid

C8H13FO4 — CID 103973740

IUPAC2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
SMILESCCOC(=O)C(C)(CCF)C(=O)O
InChIInChI=1S/C8H13FO4/c1-3-13-7(12)8(2,4-5-9)6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyASRGVCNJUPXGKS-UHFFFAOYSA-N
MW192.19 g/mol
LogP1.00
Rot. Bonds5

About 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid

2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid (PubChem CID 103973740) has the molecular formula C8H13FO4 and a molecular weight of 192.19 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
PubChem CID103973740
Molecular FormulaC8H13FO4
Molecular Weight192.19 g/mol
Exact Mass192.08
IUPAC Name2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid
SMILESCCOC(=O)C(C)(CCF)C(=O)O
InChIInChI=1S/C8H13FO4/c1-3-13-7(12)8(2,4-5-9)6(10)11/h3-5H2,1-2H3,(H,10,11)
InChIKeyASRGVCNJUPXGKS-UHFFFAOYSA-N
XLogP1.00
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.19
LogP ≤ 51.00
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

diethyl 2-(4-fluorobutyl)-2-methylpropanedioate
CID 58960446
2-(2-ethoxy-2-oxoethyl)-2-methylpropanedioic acid
CID 174526712
ethyl 2-(2-fluoroethyl)-2-methylbut-3-enoate
CID 102639291
2-ethoxycarbonyl-2-methyl-4-pyridin-4-ylbutanoic acid
CID 113360372
3-ethoxycarbonyl-3-methyl-2-oxopentanoic acid
CID 19882273
2-ethoxycarbonyl-2-methyl-4-(oxolan-2-yl)butanoic acid
CID 103973806
ethyl (2R)-3-amino-2-fluoro-2-methylpropanoate
CID 14273517
ethyl 2,3-difluoro-2-methylpropanoate
CID 141351249
ethyl 2-fluoro-2-methylpentanoate
CID 157367290
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830
2-[(3-bromo-2,6-difluorophenyl)methyl]-3-ethoxy-2-methyl-3-oxopropanoic acid
CID 106273990
13-fluoro-2-methoxycarbonyl-2-methyltridecanoic acid
CID 87187225

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid?
The IUPAC name of 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid (CID 103973740) is 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid is CCOC(=O)C(C)(CCF)C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid?
The InChIKey is ASRGVCNJUPXGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13FO4/c1-3-13-7(12)8(2,4-5-9)6(10)11/h3-5H2,1-2H3,(H,10,11).
What are the key properties of 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid?
2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid has a molecular weight of 192.19 g/mol, XLogP of 1.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4-fluoro-2-methylbutanoic acid is sourced from PubChem (CID 103973740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).