3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

C9H13F3N2O4 — CID 62231608

IUPAC3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H13F3N2O4/c1-13(2)7(16)4-14(5-9(10,11)12)6(15)3-8(17)18/h3-5H2,1-2H3,(H,17,18)
InChIKeyQACJSGLHDZSHHP-UHFFFAOYSA-N
MW270.21 g/mol
LogP-0.06
Rot. Bonds5

About 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid

3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (PubChem CID 62231608) has the molecular formula C9H13F3N2O4 and a molecular weight of 270.21 g/mol. Its IUPAC name is 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.

Molecular Properties

Compound Name3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
PubChem CID62231608
Molecular FormulaC9H13F3N2O4
Molecular Weight270.21 g/mol
Exact Mass270.08
IUPAC Name3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid
SMILESCN(C)C(=O)CN(CC(F)(F)F)C(=O)CC(=O)O
InChIInChI=1S/C9H13F3N2O4/c1-13(2)7(16)4-14(5-9(10,11)12)6(15)3-8(17)18/h3-5H2,1-2H3,(H,17,18)
InChIKeyQACJSGLHDZSHHP-UHFFFAOYSA-N
XLogP-0.06
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.21
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The IUPAC name of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid (CID 62231608) is 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid.
What is the SMILES notation for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The canonical SMILES for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is CN(C)C(=O)CN(CC(F)(F)F)C(=O)CC(=O)O.
What is the InChIKey of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
The InChIKey is QACJSGLHDZSHHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O4/c1-13(2)7(16)4-14(5-9(10,11)12)6(15)3-8(17)18/h3-5H2,1-2H3,(H,17,18).
What are the key properties of 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid?
3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid has a molecular weight of 270.21 g/mol, XLogP of -0.06, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(dimethylamino)-2-oxoethyl]-(2,2,2-trifluoroethyl)amino]-3-oxopropanoic acid is sourced from PubChem (CID 62231608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).