2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid

C13H20F3N3O4 — CID 126781440

IUPAC2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O4/c1-17(2)3-4-18(7-11(21)22)12(23)9-5-10(20)19(6-9)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyILLUQFXMRYNXGO-UHFFFAOYSA-N
MW339.31 g/mol
LogP-0.13
Rot. Bonds7

About 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid

2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid (PubChem CID 126781440) has the molecular formula C13H20F3N3O4 and a molecular weight of 339.31 g/mol. Its IUPAC name is 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
PubChem CID126781440
Molecular FormulaC13H20F3N3O4
Molecular Weight339.31 g/mol
Exact Mass339.14
IUPAC Name2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid
SMILESCN(C)CCN(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1
InChIInChI=1S/C13H20F3N3O4/c1-17(2)3-4-18(7-11(21)22)12(23)9-5-10(20)19(6-9)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,21,22)
InChIKeyILLUQFXMRYNXGO-UHFFFAOYSA-N
XLogP-0.13
TPSA81.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.31
LogP ≤ 5-0.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

N-cyclopropyl-N-(2-hydroxyethyl)-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 43576599
2-[[(3R)-1-cycloheptyl-5-oxopyrrolidine-3-carbonyl]-[2-(dimethylamino)ethyl]amino]acetic acid
CID 125151592
N-(1H-imidazol-2-ylmethyl)-N-methyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 63939857
2-[(5-oxo-1-propan-2-ylpyrrolidine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 79265045
N-cyclohexyl-N-ethyl-5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 78859850
2-[ethyl-(1-methyl-5-oxopyrrolidine-3-carbonyl)amino]acetic acid
CID 61022712
2-[2-(dimethylamino)ethyl-[(3R)-1-(2-fluoro-4-methylphenyl)-5-oxopyrrolidine-3-carbonyl]amino]acetic acid
CID 125152039
(3S)-5-oxo-N-phenyl-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 52663130
(3R)-N-methyl-5-oxo-N-(2-phenylphenyl)-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95062442
2-[(1-ethyl-5-oxopyrrolidine-3-carbonyl)-prop-2-ynylamino]acetic acid
CID 79280113
(3R)-5-oxo-N-propan-2-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 95130119
(3R)-N-ethyl-5-oxo-N-pyridin-4-yl-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 129370499

Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The IUPAC name of 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid (CID 126781440) is 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid.
What is the SMILES notation for 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The canonical SMILES for 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid is CN(C)CCN(CC(=O)O)C(=O)C1CC(=O)N(CC(F)(F)F)C1.
What is the InChIKey of 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid?
The InChIKey is ILLUQFXMRYNXGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N3O4/c1-17(2)3-4-18(7-11(21)22)12(23)9-5-10(20)19(6-9)8-13(14,15)16/h9H,3-8H2,1-2H3,(H,21,22).
What are the key properties of 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid?
2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid has a molecular weight of 339.31 g/mol, XLogP of -0.13, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)ethyl-[5-oxo-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 126781440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).