methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

C10H9F6NO5 — CID 596516

IUPACmethyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C10H9F6NO5/c1-21-6(18)5-2-4(22-8(20)10(14,15)16)3-17(5)7(19)9(11,12)13/h4-5H,2-3H2,1H3
InChIKeyRQVGOAYTZMMCAG-UHFFFAOYSA-N
MW337.17 g/mol
LogP0.80
Rot. Bonds2

About methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate

methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (PubChem CID 596516) has the molecular formula C10H9F6NO5 and a molecular weight of 337.17 g/mol. Its IUPAC name is methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
PubChem CID596516
Molecular FormulaC10H9F6NO5
Molecular Weight337.17 g/mol
Exact Mass337.04
IUPAC Namemethyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate
SMILESCOC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F
InChIInChI=1S/C10H9F6NO5/c1-21-6(18)5-2-4(22-8(20)10(14,15)16)3-17(5)7(19)9(11,12)13/h4-5H,2-3H2,1H3
InChIKeyRQVGOAYTZMMCAG-UHFFFAOYSA-N
XLogP0.80
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.17
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The IUPAC name of methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate (CID 596516) is methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate.
What is the SMILES notation for methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The canonical SMILES for methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is COC(=O)C1CC(OC(=O)C(F)(F)F)CN1C(=O)C(F)(F)F.
What is the InChIKey of methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
The InChIKey is RQVGOAYTZMMCAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F6NO5/c1-21-6(18)5-2-4(22-8(20)10(14,15)16)3-17(5)7(19)9(11,12)13/h4-5H,2-3H2,1H3.
What are the key properties of methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate?
methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate has a molecular weight of 337.17 g/mol, XLogP of 0.80, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,2,2-trifluoroacetyl)-4-(2,2,2-trifluoroacetyl)oxypyrrolidine-2-carboxylate is sourced from PubChem (CID 596516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).