3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

C11H17F3N2O3 — CID 63710958

IUPAC3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N2O3/c1-2-16(6-3-8(17)18)9(19)10(11(12,13)14)4-5-15-7-10/h15H,2-7H2,1H3,(H,17,18)
InChIKeyXJCXTZIZBKPVGK-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.85
Rot. Bonds5

About 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid

3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 63710958) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID63710958
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCCN(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N2O3/c1-2-16(6-3-8(17)18)9(19)10(11(12,13)14)4-5-15-7-10/h15H,2-7H2,1H3,(H,17,18)
InChIKeyXJCXTZIZBKPVGK-UHFFFAOYSA-N
XLogP0.85
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
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 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 63710958) is 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is CCN(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is XJCXTZIZBKPVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-2-16(6-3-8(17)18)9(19)10(11(12,13)14)4-5-15-7-10/h15H,2-7H2,1H3,(H,17,18).
What are the key properties of 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 63710958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).