2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

C16H23F3N2O4 — CID 166288990

IUPAC2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(NCc1ccc(C(C)(C)C)nc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c1-13(2,3)11-7-6-10(8-15-11)9-16-14(4,5)12(17)18;3-2(4,5)1(6)7/h6-8,16H,9H2,1-5H3,(H,17,18);(H,6,7)
InChIKeyABDQVJAVNXKYFD-UHFFFAOYSA-N
MW364.36 g/mol
LogP2.97
Rot. Bonds4

About 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid

2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 166288990) has the molecular formula C16H23F3N2O4 and a molecular weight of 364.36 g/mol. Its IUPAC name is 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
PubChem CID166288990
Molecular FormulaC16H23F3N2O4
Molecular Weight364.36 g/mol
Exact Mass364.16
IUPAC Name2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid
SMILESCC(C)(NCc1ccc(C(C)(C)C)nc1)C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C14H22N2O2.C2HF3O2/c1-13(2,3)11-7-6-10(8-15-11)9-16-14(4,5)12(17)18;3-2(4,5)1(6)7/h6-8,16H,9H2,1-5H3,(H,17,18);(H,6,7)
InChIKeyABDQVJAVNXKYFD-UHFFFAOYSA-N
XLogP2.97
TPSA99.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.36
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid (CID 166288990) is 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is CC(C)(NCc1ccc(C(C)(C)C)nc1)C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is ABDQVJAVNXKYFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2.C2HF3O2/c1-13(2,3)11-7-6-10(8-15-11)9-16-14(4,5)12(17)18;3-2(4,5)1(6)7/h6-8,16H,9H2,1-5H3,(H,17,18);(H,6,7).
What are the key properties of 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid?
2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 364.36 g/mol, XLogP of 2.97, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-tert-butyl-3-pyridinyl)methylamino]-2-methylpropanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166288990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).