diethyl 2-fluoro-2-propan-2-ylpropanedioate

C10H17FO4 — CID 88536481

IUPACdiethyl 2-fluoro-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17FO4/c1-5-14-8(12)10(11,7(3)4)9(13)15-6-2/h7H,5-6H2,1-4H3
InChIKeyPQNPMYYMJYUSBZ-UHFFFAOYSA-N
MW220.24 g/mol
LogP1.48
Rot. Bonds5

About diethyl 2-fluoro-2-propan-2-ylpropanedioate

diethyl 2-fluoro-2-propan-2-ylpropanedioate (PubChem CID 88536481) has the molecular formula C10H17FO4 and a molecular weight of 220.24 g/mol. Its IUPAC name is diethyl 2-fluoro-2-propan-2-ylpropanedioate.

Molecular Properties

Compound Namediethyl 2-fluoro-2-propan-2-ylpropanedioate
PubChem CID88536481
Molecular FormulaC10H17FO4
Molecular Weight220.24 g/mol
Exact Mass220.11
IUPAC Namediethyl 2-fluoro-2-propan-2-ylpropanedioate
SMILESCCOC(=O)C(F)(C(=O)OCC)C(C)C
InChIInChI=1S/C10H17FO4/c1-5-14-8(12)10(11,7(3)4)9(13)15-6-2/h7H,5-6H2,1-4H3
InChIKeyPQNPMYYMJYUSBZ-UHFFFAOYSA-N
XLogP1.48
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-amino-3-methyl-2-(trifluoromethyl)butanoate
CID 10846253
diethyl 2-[bromo(difluoro)methyl]-2-propan-2-ylpropanedioate
CID 23236210
ethyl 3-amino-2,2-difluoro-4-methylpentanoate
CID 165438541
ethyl (2R)-2-amino-2-fluoropropanoate
CID 57210654
triethyl 2-fluoroethane-1,1,1-tricarboxylate
CID 24796347
ethyl 2-(2-ethoxy-1,1-difluoro-2-oxoethoxy)-2,2-difluoroacetate
CID 13141611
diethyl 2,2,4,4-tetrafluoro-3-oxopentanedioate
CID 86616588
ethyl (2S)-2-amino-4-methyl-2-(trifluoromethyl)pentanoate
CID 15858333
ethyl 3,3,3-trifluoro-2,2-dihydroxypropanoate
CID 154013298
ethyl 3-hydroxy-2,2-dimethoxybutanoate
CID 88708132
3-O-tert-butyl 1-O-ethyl (2R)-2-fluoro-2-methylpropanedioate
CID 126688340
ethyl 2,2-difluoro-3-hydroxy-3,5-dimethylhexanoate
CID 62398575

Frequently Asked Questions

What is the IUPAC name of diethyl 2-fluoro-2-propan-2-ylpropanedioate?
The IUPAC name of diethyl 2-fluoro-2-propan-2-ylpropanedioate (CID 88536481) is diethyl 2-fluoro-2-propan-2-ylpropanedioate.
What is the SMILES notation for diethyl 2-fluoro-2-propan-2-ylpropanedioate?
The canonical SMILES for diethyl 2-fluoro-2-propan-2-ylpropanedioate is CCOC(=O)C(F)(C(=O)OCC)C(C)C.
What is the InChIKey of diethyl 2-fluoro-2-propan-2-ylpropanedioate?
The InChIKey is PQNPMYYMJYUSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17FO4/c1-5-14-8(12)10(11,7(3)4)9(13)15-6-2/h7H,5-6H2,1-4H3.
What are the key properties of diethyl 2-fluoro-2-propan-2-ylpropanedioate?
diethyl 2-fluoro-2-propan-2-ylpropanedioate has a molecular weight of 220.24 g/mol, XLogP of 1.48, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-fluoro-2-propan-2-ylpropanedioate is sourced from PubChem (CID 88536481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).