2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

C12H13F3N2O4 — CID 79262210

IUPAC2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-2-21-11(20)8-4-3-5-16-10(8)17(6-9(18)19)7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyXIUVVWLCZPCNLF-UHFFFAOYSA-N
MW306.24 g/mol
LogP1.71
Rot. Bonds6

About 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid

2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (PubChem CID 79262210) has the molecular formula C12H13F3N2O4 and a molecular weight of 306.24 g/mol. Its IUPAC name is 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
PubChem CID79262210
Molecular FormulaC12H13F3N2O4
Molecular Weight306.24 g/mol
Exact Mass306.08
IUPAC Name2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid
SMILESCCOC(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F
InChIInChI=1S/C12H13F3N2O4/c1-2-21-11(20)8-4-3-5-16-10(8)17(6-9(18)19)7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyXIUVVWLCZPCNLF-UHFFFAOYSA-N
XLogP1.71
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-[2,2-dimethylpropyl(methyl)amino]pyridine-3-carboxylate
CID 133469869
2-[(3-ethoxycarbonyl-2-pyridinyl)-methylamino]-2-methylpropanoic acid
CID 62819083
ethyl 2-[(2-methoxy-2-oxoethyl)-methylamino]pyridine-3-carboxylate
CID 55037918
ethyl 2-amino-3-[propyl(2,2,2-trifluoroethyl)amino]benzoate
CID 115545578
ethyl 2-phenylpyridine-3-carboxylate
CID 10846916
methyl 2-[(2-ethoxy-2-oxoethyl)-propylamino]pyridine-3-carboxylate
CID 62007022
2-[tert-butyl-(3-methoxycarbonyl-2-pyridinyl)amino]acetic acid
CID 79269179
2-aminopyridine-3-carboxylic acid;ethyl 2-aminopyridine-3-carboxylate
CID 159950577
ethyl 2-ethynylpyridine-3-carboxylate
CID 54287317
ethyl 2-[(2-aminophenyl)methyl-methylamino]pyridine-3-carboxylate
CID 60868679
ethyl 2-[(4-amino-4-sulfanylidenebutan-2-yl)-methylamino]pyridine-3-carboxylate
CID 63223834
ethyl 2-(4-cyano-N-methylanilino)pyridine-3-carboxylate
CID 62983308

Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The IUPAC name of 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid (CID 79262210) is 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is CCOC(=O)c1cccnc1N(CC(=O)O)CC(F)(F)F.
What is the InChIKey of 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
The InChIKey is XIUVVWLCZPCNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3N2O4/c1-2-21-11(20)8-4-3-5-16-10(8)17(6-9(18)19)7-12(13,14)15/h3-5H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid?
2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid has a molecular weight of 306.24 g/mol, XLogP of 1.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethoxycarbonyl-2-pyridinyl)-(2,2,2-trifluoroethyl)amino]acetic acid is sourced from PubChem (CID 79262210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).