4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

C11H17F3N2O5 — CID 63834597

IUPAC4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O5/c1-20-7-4-8(9(17)18)16(5-7)10(19)15-2-3-21-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyOCGUEEWLTPZGFF-UHFFFAOYSA-N
MW314.26 g/mol
LogP0.45
Rot. Bonds6

About 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid

4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 63834597) has the molecular formula C11H17F3N2O5 and a molecular weight of 314.26 g/mol. Its IUPAC name is 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID63834597
Molecular FormulaC11H17F3N2O5
Molecular Weight314.26 g/mol
Exact Mass314.11
IUPAC Name4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O5/c1-20-7-4-8(9(17)18)16(5-7)10(19)15-2-3-21-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18)
InChIKeyOCGUEEWLTPZGFF-UHFFFAOYSA-N
XLogP0.45
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.26
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid (CID 63834597) is 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(C(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OCGUEEWLTPZGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O5/c1-20-7-4-8(9(17)18)16(5-7)10(19)15-2-3-21-6-11(12,13)14/h7-8H,2-6H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid?
4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 314.26 g/mol, XLogP of 0.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 63834597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).