2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid

C12H15N3O2 — CID 79269270

IUPAC2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1ncccc1C#N
InChIInChI=1S/C12H15N3O2/c1-12(2,3)15(8-10(16)17)11-9(7-13)5-4-6-14-11/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyLPXWDKFTSGAYSL-UHFFFAOYSA-N
MW233.27 g/mol
LogP1.64
Rot. Bonds3

About 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid

2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid (PubChem CID 79269270) has the molecular formula C12H15N3O2 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid.

Molecular Properties

Compound Name2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid
PubChem CID79269270
Molecular FormulaC12H15N3O2
Molecular Weight233.27 g/mol
Exact Mass233.12
IUPAC Name2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid
SMILESCC(C)(C)N(CC(=O)O)c1ncccc1C#N
InChIInChI=1S/C12H15N3O2/c1-12(2,3)15(8-10(16)17)11-9(7-13)5-4-6-14-11/h4-6H,8H2,1-3H3,(H,16,17)
InChIKeyLPXWDKFTSGAYSL-UHFFFAOYSA-N
XLogP1.64
TPSA77.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid?
The IUPAC name of 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid (CID 79269270) is 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid.
What is the SMILES notation for 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid?
The canonical SMILES for 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid is CC(C)(C)N(CC(=O)O)c1ncccc1C#N.
What is the InChIKey of 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid?
The InChIKey is LPXWDKFTSGAYSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O2/c1-12(2,3)15(8-10(16)17)11-9(7-13)5-4-6-14-11/h4-6H,8H2,1-3H3,(H,16,17).
What are the key properties of 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid?
2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid has a molecular weight of 233.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[tert-butyl-(3-cyano-2-pyridinyl)amino]acetic acid is sourced from PubChem (CID 79269270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).