3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

C12H19F3N2O4 — CID 63832120

IUPAC3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-2-11(9(18)19)3-5-17(7-11)10(20)16-4-6-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyVSLHQVVJILPYBW-UHFFFAOYSA-N
MW312.29 g/mol
LogP1.46
Rot. Bonds6

About 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid

3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 63832120) has the molecular formula C12H19F3N2O4 and a molecular weight of 312.29 g/mol. Its IUPAC name is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID63832120
Molecular FormulaC12H19F3N2O4
Molecular Weight312.29 g/mol
Exact Mass312.13
IUPAC Name3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)C1
InChIInChI=1S/C12H19F3N2O4/c1-2-11(9(18)19)3-5-17(7-11)10(20)16-4-6-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyVSLHQVVJILPYBW-UHFFFAOYSA-N
XLogP1.46
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 63832120) is 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(C(=O)NCCOCC(F)(F)F)C1.
What is the InChIKey of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is VSLHQVVJILPYBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19F3N2O4/c1-2-11(9(18)19)3-5-17(7-11)10(20)16-4-6-21-8-12(13,14)15/h2-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid?
3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.29 g/mol, XLogP of 1.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-[2-(2,2,2-trifluoroethoxy)ethylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63832120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).