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

C12H16F3NO5 — CID 125181020

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

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

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Related Compounds

1-O-tert-butyl 2-O-methyl (2R,3S)-4-oxo-3-propan-2-ylazetidine-1,2-dicarboxylate
CID 10778512
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl 4-oxo-2,3,5,6-tetrahydrocyclopenta[b]pyrrole-1,2-dicarboxylate
CID 66873319
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 10912226
tert-butyl (4S)-2-oxo-4-phenylazetidine-1-carboxylate
CID 42598467
tert-butyl 2-(aminomethyl)-3-hydroxy-5-oxopyrrolidine-1-carboxylate
CID 72974214
3-O-tert-butyl 4-O-methyl (4R,5R)-2-oxo-5-phenyl-1,3-oxazolidine-3,4-dicarboxylate
CID 102207772
1-O-tert-butyl 3-O-methyl (5R)-2-oxo-5-(trifluoromethyl)piperidine-1,3-dicarboxylate
CID 170408480
2-O-tert-butyl 6-O-methyl (1S,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 129354282
2-O-tert-butyl 6-O-methyl (1R,4R,5S,6R)-4-bromo-3-oxo-2-azabicyclo[3.1.0]hexane-2,6-dicarboxylate
CID 34179246
tert-butyl (2S)-2-benzyl-4-oxoazetidine-1-carboxylate
CID 95898027
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-4-methyl-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786602

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).