3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid

C10H13F2NO6 — CID 130297610

IUPAC3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)O)C(=O)C1(F)F
InChIInChI=1S/C10H13F2NO6/c1-9(2,3)19-8(17)18-5-4-13(7(15)16)6(14)10(5,11)12/h5H,4H2,1-3H3,(H,15,16)
InChIKeyQOFNKYLPTCJCFC-UHFFFAOYSA-N
MW281.21 g/mol
LogP1.46
Rot. Bonds1

About 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid

3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid (PubChem CID 130297610) has the molecular formula C10H13F2NO6 and a molecular weight of 281.21 g/mol. Its IUPAC name is 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid
PubChem CID130297610
Molecular FormulaC10H13F2NO6
Molecular Weight281.21 g/mol
Exact Mass281.07
IUPAC Name3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid
SMILESCC(C)(C)OC(=O)OC1CN(C(=O)O)C(=O)C1(F)F
InChIInChI=1S/C10H13F2NO6/c1-9(2,3)19-8(17)18-5-4-13(7(15)16)6(14)10(5,11)12/h5H,4H2,1-3H3,(H,15,16)
InChIKeyQOFNKYLPTCJCFC-UHFFFAOYSA-N
XLogP1.46
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.21
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Tert-butyl 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylate
CID 121378551
tert-butyl (3S,4S)-3-fluoro-4-hydroxy-2-oxopyrrolidine-1-carboxylate
CID 162392940
[1-(2-Methylpropyl)-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 66768852
(1-Methyl-5-oxopyrrolidin-3-yl) hydrogen carbonate
CID 66768964
(1-Butyl-5-oxopyrrolidin-3-yl) hydrogen carbonate
CID 68749735
[(3S)-1-methyl-5-oxopyrrolidin-3-yl] hydrogen carbonate
CID 89497361

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid?
The IUPAC name of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid (CID 130297610) is 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid?
The canonical SMILES for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid is CC(C)(C)OC(=O)OC1CN(C(=O)O)C(=O)C1(F)F.
What is the InChIKey of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid?
The InChIKey is QOFNKYLPTCJCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2NO6/c1-9(2,3)19-8(17)18-5-4-13(7(15)16)6(14)10(5,11)12/h5H,4H2,1-3H3,(H,15,16).
What are the key properties of 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid?
3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid has a molecular weight of 281.21 g/mol, XLogP of 1.46, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-4-[(2-methylpropan-2-yl)oxycarbonyloxy]-2-oxopyrrolidine-1-carboxylic acid is sourced from PubChem (CID 130297610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).