2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid

C12H13F3N2O4 — CID 120525800

IUPAC2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(19)20)5-16-10(18)8-3-2-4-9(17-8)21-6-12(13,14)15/h2-4,7H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyVZDBTOGQOWTLIK-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.47
Rot. Bonds6

About 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid

2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid (PubChem CID 120525800) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
PubChem CID120525800
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
SMILESCC(CNC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O
InChIInChI=1S/C12H13F3N2O4/c1-7(11(19)20)5-16-10(18)8-3-2-4-9(17-8)21-6-12(13,14)15/h2-4,7H,5-6H2,1H3,(H,16,18)(H,19,20)
InChIKeyVZDBTOGQOWTLIK-UHFFFAOYSA-N
XLogP1.47
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-4-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]butanoic acid
CID 120537132
(2S,3S)-3-methyl-2-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]pentanoic acid
CID 120517434
2-methyl-2-phenyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120700736
(2S)-2-methyl-3-[(6-methylpyridine-2-carbonyl)amino]propanoic acid
CID 94540901
N-[(1S)-1-cyanopropyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97215424
2-methyl-2-[methyl-[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid
CID 120518819
4-[[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542907
N-(2-hydroxypropyl)-6-propan-2-yloxypyridine-2-carboxamide
CID 109399314
2-methoxy-6-(2,2,2-trifluoroethoxy)pyridine
CID 154265042
N-[2-(2-oxo-1,3-dihydroindol-3-yl)ethyl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 126776692
2-methyl-3-[[6-(trifluoromethyl)pyridine-3-carbonyl]amino]propanoic acid
CID 62676946
N-[(2S)-1-(1H-imidazol-5-yl)-3-phenylpropan-2-yl]-6-(2,2,2-trifluoroethoxy)pyridine-2-carboxamide
CID 97081922

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The IUPAC name of 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid (CID 120525800) is 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid is CC(CNC(=O)c1cccc(OCC(F)(F)F)n1)C(=O)O.
What is the InChIKey of 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
The InChIKey is VZDBTOGQOWTLIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-7(11(19)20)5-16-10(18)8-3-2-4-9(17-8)21-6-12(13,14)15/h2-4,7H,5-6H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid?
2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid has a molecular weight of 306.24 g/mol, XLogP of 1.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[[6-(2,2,2-trifluoroethoxy)pyridine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 120525800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).