2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid

C13H19FN2O2 — CID 114080813

IUPAC2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(C(C)c1cncc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19FN2O2/c1-5-16(13(3,4)12(17)18)9(2)10-6-11(14)8-15-7-10/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyLAZJRKBIDZZRAN-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.47
Rot. Bonds5

About 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid

2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid (PubChem CID 114080813) has the molecular formula C13H19FN2O2 and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid
PubChem CID114080813
Molecular FormulaC13H19FN2O2
Molecular Weight254.31 g/mol
Exact Mass254.14
IUPAC Name2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid
SMILESCCN(C(C)c1cncc(F)c1)C(C)(C)C(=O)O
InChIInChI=1S/C13H19FN2O2/c1-5-16(13(3,4)12(17)18)9(2)10-6-11(14)8-15-7-10/h6-9H,5H2,1-4H3,(H,17,18)
InChIKeyLAZJRKBIDZZRAN-UHFFFAOYSA-N
XLogP2.47
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid (CID 114080813) is 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid is CCN(C(C)c1cncc(F)c1)C(C)(C)C(=O)O.
What is the InChIKey of 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid?
The InChIKey is LAZJRKBIDZZRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19FN2O2/c1-5-16(13(3,4)12(17)18)9(2)10-6-11(14)8-15-7-10/h6-9H,5H2,1-4H3,(H,17,18).
What are the key properties of 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid?
2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid has a molecular weight of 254.31 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl-[1-(5-fluoro-3-pyridinyl)ethyl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 114080813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).