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1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

C12H16F3NO5 — CID 125181020

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-7(17)5-6(12(13,14)15)8(16)9(18)20-4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyPHCNTUKAPBWCDI-HTRCEHHLSA-N
MW311.26 g/mol
LogP1.87
Rot. Bonds1

About 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (PubChem CID 125181020) has the molecular formula C12H16F3NO5 and a molecular weight of 311.26 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
PubChem CID125181020
Molecular FormulaC12H16F3NO5
Molecular Weight311.26 g/mol
Exact Mass311.10
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(F)(F)F)CC(=O)N1C(=O)OC(C)(C)C
InChIInChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-7(17)5-6(12(13,14)15)8(16)9(18)20-4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1
InChIKeyPHCNTUKAPBWCDI-HTRCEHHLSA-N
XLogP1.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate (CID 125181020) is 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](C(F)(F)F)CC(=O)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
The InChIKey is PHCNTUKAPBWCDI-HTRCEHHLSA-N. The full InChI is InChI=1S/C12H16F3NO5/c1-11(2,3)21-10(19)16-7(17)5-6(12(13,14)15)8(16)9(18)20-4/h6,8H,5H2,1-4H3/t6-,8-/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate has a molecular weight of 311.26 g/mol, XLogP of 1.87, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,3R)-5-oxo-3-(trifluoromethyl)pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 125181020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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