1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H15F3N2O3 — CID 55227258

IUPAC1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-8(17)6-16-5-3-10(7-16,9(18)19)11(12,13)14/h2H,1,3-7H2,(H,15,17)(H,18,19)
InChIKeyGYCDUFZEHYDEGT-UHFFFAOYSA-N
MW280.25 g/mol
LogP0.63
Rot. Bonds5

About 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 55227258) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID55227258
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESC=CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H15F3N2O3/c1-2-4-15-8(17)6-16-5-3-10(7-16,9(18)19)11(12,13)14/h2H,1,3-7H2,(H,15,17)(H,18,19)
InChIKeyGYCDUFZEHYDEGT-UHFFFAOYSA-N
XLogP0.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 55227258) is 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is C=CCNC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is GYCDUFZEHYDEGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15F3N2O3/c1-2-4-15-8(17)6-16-5-3-10(7-16,9(18)19)11(12,13)14/h2H,1,3-7H2,(H,15,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 280.25 g/mol, XLogP of 0.63, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(prop-2-enylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 55227258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).