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

C13H21F3N2O3 — CID 63710578

IUPAC3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)18(7-4-9(19)20)10(21)12(13(14,15)16)5-6-17-8-12/h17H,4-8H2,1-3H3,(H,19,20)
InChIKeyNOCARWGROUZBRZ-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.63
Rot. Bonds4

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

3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (PubChem CID 63710578) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
PubChem CID63710578
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)N(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1
InChIInChI=1S/C13H21F3N2O3/c1-11(2,3)18(7-4-9(19)20)10(21)12(13(14,15)16)5-6-17-8-12/h17H,4-8H2,1-3H3,(H,19,20)
InChIKeyNOCARWGROUZBRZ-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid (CID 63710578) is 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is CC(C)(C)N(CCC(=O)O)C(=O)C1(C(F)(F)F)CCNC1.
What is the InChIKey of 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
The InChIKey is NOCARWGROUZBRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-11(2,3)18(7-4-9(19)20)10(21)12(13(14,15)16)5-6-17-8-12/h17H,4-8H2,1-3H3,(H,19,20).
What are the key properties of 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid?
3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid has a molecular weight of 310.32 g/mol, XLogP of 1.63, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[tert-butyl-[3-(trifluoromethyl)pyrrolidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 63710578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).