1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H17F3N2O3 — CID 63709634

IUPAC1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(2)15-8(17)5-16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySUOKKUYTLAPOJG-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds4

About 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid

1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 63709634) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID63709634
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1
InChIInChI=1S/C11H17F3N2O3/c1-7(2)15-8(17)5-16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19)
InChIKeySUOKKUYTLAPOJG-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 63709634) is 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is CC(C)NC(=O)CN1CCC(C(=O)O)(C(F)(F)F)C1.
What is the InChIKey of 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is SUOKKUYTLAPOJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-7(2)15-8(17)5-16-4-3-10(6-16,9(18)19)11(12,13)14/h7H,3-6H2,1-2H3,(H,15,17)(H,18,19).
What are the key properties of 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-oxo-2-(propan-2-ylamino)ethyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63709634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).