2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid

C11H17F2NO4 — CID 172775331

IUPAC2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(C)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-18-9(15)4-7(2)8-5-11(12,13)6-14(8)10(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyNMZPIQOTQGTEFP-UHFFFAOYSA-N
MW265.26 g/mol
LogP1.96
Rot. Bonds4

About 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid

2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid (PubChem CID 172775331) has the molecular formula C11H17F2NO4 and a molecular weight of 265.26 g/mol. Its IUPAC name is 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid
PubChem CID172775331
Molecular FormulaC11H17F2NO4
Molecular Weight265.26 g/mol
Exact Mass265.11
IUPAC Name2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid
SMILESCCOC(=O)CC(C)C1CC(F)(F)CN1C(=O)O
InChIInChI=1S/C11H17F2NO4/c1-3-18-9(15)4-7(2)8-5-11(12,13)6-14(8)10(16)17/h7-8H,3-6H2,1-2H3,(H,16,17)
InChIKeyNMZPIQOTQGTEFP-UHFFFAOYSA-N
XLogP1.96
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-{1-[(Tert-butoxy)carbonyl]pyrrolidin-2-yl}-4,4,4-trifluorobutanoic acid
CID 165827466
tert-Butyl (R)-2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 117927762
(R)-3-(1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)propanoic acid
CID 117939352
3-((S)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)-2-methylpropanoic acid
CID 118102672
(S)-tert-butyl 2-(3-ethoxy-3-oxopropyl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102735
(2S)-tert-butyl 4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102742
(2R)-tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102743
(2S)-tert-butyl 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylate
CID 118102862
3-((R)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)butanoic acid
CID 118102922
(2R)-tert-butyl 4,4-difluoro-2-(3-methoxy-2-methyl-3-oxopropyl)pyrrolidine-1-carboxylate
CID 118102925
3-((S)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)butanoic acid
CID 118102957
3-((R)-1-(tert-butoxycarbonyl)-4,4-difluoropyrrolidin-2-yl)-2-methylpropanoic acid
CID 118102965

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid (CID 172775331) is 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid is CCOC(=O)CC(C)C1CC(F)(F)CN1C(=O)O.
What is the InChIKey of 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid?
The InChIKey is NMZPIQOTQGTEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F2NO4/c1-3-18-9(15)4-7(2)8-5-11(12,13)6-14(8)10(16)17/h7-8H,3-6H2,1-2H3,(H,16,17).
What are the key properties of 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid?
2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid has a molecular weight of 265.26 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-4-oxobutan-2-yl)-4,4-difluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 172775331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).