3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

C11H17F3N2O3 — CID 64702500

IUPAC3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,5-7(17)18)16-8(19)10(11(12,13)14)3-4-15-6-10/h15H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySTDFZCJPHSGFBF-UHFFFAOYSA-N
MW282.26 g/mol
LogP0.90
Rot. Bonds4

About 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid

3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (PubChem CID 64702500) has the molecular formula C11H17F3N2O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.

Molecular Properties

Compound Name3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
PubChem CID64702500
Molecular FormulaC11H17F3N2O3
Molecular Weight282.26 g/mol
Exact Mass282.12
IUPAC Name3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid
SMILESCC(C)(CC(=O)O)NC(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C11H17F3N2O3/c1-9(2,5-7(17)18)16-8(19)10(11(12,13)14)3-4-15-6-10/h15H,3-6H2,1-2H3,(H,16,19)(H,17,18)
InChIKeySTDFZCJPHSGFBF-UHFFFAOYSA-N
XLogP0.90
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The IUPAC name of 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid (CID 64702500) is 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid.
What is the SMILES notation for 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The canonical SMILES for 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is CC(C)(CC(=O)O)NC(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
The InChIKey is STDFZCJPHSGFBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3N2O3/c1-9(2,5-7(17)18)16-8(19)10(11(12,13)14)3-4-15-6-10/h15H,3-6H2,1-2H3,(H,16,19)(H,17,18).
What are the key properties of 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid?
3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid has a molecular weight of 282.26 g/mol, XLogP of 0.90, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]butanoic acid is sourced from PubChem (CID 64702500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).