2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid

C12H21F3N2O2 — CID 119145578

IUPAC2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(CC1CCN(C(C)C(=O)O)C1)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-3-16(8-12(13,14)15)6-10-4-5-17(7-10)9(2)11(18)19/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyWVOBGNWADYSMBN-UHFFFAOYSA-N
MW282.31 g/mol
LogP1.67
Rot. Bonds6

About 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid

2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid (PubChem CID 119145578) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid
PubChem CID119145578
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid
SMILESCCN(CC1CCN(C(C)C(=O)O)C1)CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-3-16(8-12(13,14)15)6-10-4-5-17(7-10)9(2)11(18)19/h9-10H,3-8H2,1-2H3,(H,18,19)
InChIKeyWVOBGNWADYSMBN-UHFFFAOYSA-N
XLogP1.67
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid?
The IUPAC name of 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid (CID 119145578) is 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid.
What is the SMILES notation for 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid?
The canonical SMILES for 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid is CCN(CC1CCN(C(C)C(=O)O)C1)CC(F)(F)F.
What is the InChIKey of 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid?
The InChIKey is WVOBGNWADYSMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-3-16(8-12(13,14)15)6-10-4-5-17(7-10)9(2)11(18)19/h9-10H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid?
2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid has a molecular weight of 282.31 g/mol, XLogP of 1.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]propanoic acid is sourced from PubChem (CID 119145578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).