2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

C13H21F3N2O3 — CID 79265083

IUPAC2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCC(C)N1C(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-8-4-5-9(2)18(8)10(3)12(21)17(6-11(19)20)7-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyRDFBBIZVLPVINL-UHFFFAOYSA-N
MW310.32 g/mol
LogP1.72
Rot. Bonds5

About 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid

2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79265083) has the molecular formula C13H21F3N2O3 and a molecular weight of 310.32 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79265083
Molecular FormulaC13H21F3N2O3
Molecular Weight310.32 g/mol
Exact Mass310.15
IUPAC Name2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCC1CCC(C)N1C(C)C(=O)N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C13H21F3N2O3/c1-8-4-5-9(2)18(8)10(3)12(21)17(6-11(19)20)7-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,19,20)
InChIKeyRDFBBIZVLPVINL-UHFFFAOYSA-N
XLogP1.72
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.32
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79265083) is 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is CC1CCC(C)N1C(C)C(=O)N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is RDFBBIZVLPVINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21F3N2O3/c1-8-4-5-9(2)18(8)10(3)12(21)17(6-11(19)20)7-13(14,15)16/h8-10H,4-7H2,1-3H3,(H,19,20).
What are the key properties of 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 310.32 g/mol, XLogP of 1.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylpyrrolidin-1-yl)propanoyl-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79265083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).