2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid

C12H14F2N2O3 — CID 114036658

IUPAC2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccnc(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-4-16(12(2,3)11(18)19)10(17)7-5-6-15-9(14)8(7)13/h5-6H,4H2,1-3H3,(H,18,19)
InChIKeyWKKCKEUQXDXGBV-UHFFFAOYSA-N
MW272.25 g/mol
LogP1.69
Rot. Bonds4

About 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid

2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid (PubChem CID 114036658) has the molecular formula C12H14F2N2O3 and a molecular weight of 272.25 g/mol. Its IUPAC name is 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid
PubChem CID114036658
Molecular FormulaC12H14F2N2O3
Molecular Weight272.25 g/mol
Exact Mass272.10
IUPAC Name2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid
SMILESCCN(C(=O)c1ccnc(F)c1F)C(C)(C)C(=O)O
InChIInChI=1S/C12H14F2N2O3/c1-4-16(12(2,3)11(18)19)10(17)7-5-6-15-9(14)8(7)13/h5-6H,4H2,1-3H3,(H,18,19)
InChIKeyWKKCKEUQXDXGBV-UHFFFAOYSA-N
XLogP1.69
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.25
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

2-[ethyl-(2,3,4,5-tetrafluorobenzoyl)amino]-2-methylpropanoic acid
CID 62818415
2-[ethyl-(2-methylpyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 106752589
2-[ethyl(quinoline-8-carbonyl)amino]-2-methylpropanoic acid
CID 62818606
2-[ethyl-(3-methoxypyridine-4-carbonyl)amino]-2-methylpropanoic acid
CID 105063162
2-[(2-bromo-5-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62825454
2-[(4-bromo-2-fluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62817323
2-[(2-chlorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 62823161
2-[(2,6-difluorobenzoyl)-ethylamino]-2-methylpropanoic acid
CID 55123816
N-ethyl-2,3-difluoro-N-(2-methylprop-2-enyl)pyridine-4-carboxamide
CID 105380283
N-cyclopropyl-2,3-difluoro-N-propylpyridine-4-carboxamide
CID 105380347
2-[ethyl-(2-fluoro-4-methoxybenzoyl)amino]-2-methylpropanoic acid
CID 102881941
N-cyclopropyl-2,3-difluoro-N-methylpyridine-4-carboxamide
CID 105380342

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid?
The IUPAC name of 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid (CID 114036658) is 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid is CCN(C(=O)c1ccnc(F)c1F)C(C)(C)C(=O)O.
What is the InChIKey of 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid?
The InChIKey is WKKCKEUQXDXGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N2O3/c1-4-16(12(2,3)11(18)19)10(17)7-5-6-15-9(14)8(7)13/h5-6H,4H2,1-3H3,(H,18,19).
What are the key properties of 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid?
2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid has a molecular weight of 272.25 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-difluoropyridine-4-carbonyl)-ethylamino]-2-methylpropanoic acid is sourced from PubChem (CID 114036658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).