methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

C12H13F3N2O4 — CID 60795135

IUPACmethyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H13F3N2O4/c1-21-10(19)4-5-17(7-12(13,14)15)11(20)8-2-3-9(18)16-6-8/h2-3,6H,4-5,7H2,1H3,(H,16,18)
InChIKeyNMOHMWHLRIPRRZ-UHFFFAOYSA-N
MW306.24 g/mol
LogP0.94
Rot. Bonds5

About methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate

methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (PubChem CID 60795135) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
PubChem CID60795135
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Namemethyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate
SMILESCOC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(=O)[nH]c1
InChIInChI=1S/C12H13F3N2O4/c1-21-10(19)4-5-17(7-12(13,14)15)11(20)8-2-3-9(18)16-6-8/h2-3,6H,4-5,7H2,1H3,(H,16,18)
InChIKeyNMOHMWHLRIPRRZ-UHFFFAOYSA-N
XLogP0.94
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The IUPAC name of methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate (CID 60795135) is methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The canonical SMILES for methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is COC(=O)CCN(CC(F)(F)F)C(=O)c1ccc(=O)[nH]c1.
What is the InChIKey of methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
The InChIKey is NMOHMWHLRIPRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-21-10(19)4-5-17(7-12(13,14)15)11(20)8-2-3-9(18)16-6-8/h2-3,6H,4-5,7H2,1H3,(H,16,18).
What are the key properties of methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate?
methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate has a molecular weight of 306.24 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(6-oxo-1H-pyridine-3-carbonyl)-(2,2,2-trifluoroethyl)amino]propanoate is sourced from PubChem (CID 60795135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).