tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate

C20H25FN2O2 — CID 156551552

IUPACtert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2cccc(N)n2)c1
InChIInChI=1S/C20H25FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-9-10-15(21)14(11-13)16-7-6-8-17(22)23-16/h6-11H,12H2,1-5H3,(H2,22,23)
InChIKeyKUYMIXHQQMOXME-UHFFFAOYSA-N
MW344.43 g/mol
LogP4.38
Rot. Bonds4

About tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate

tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate (PubChem CID 156551552) has the molecular formula C20H25FN2O2 and a molecular weight of 344.43 g/mol. Its IUPAC name is tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate.

Molecular Properties

Compound Nametert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
PubChem CID156551552
Molecular FormulaC20H25FN2O2
Molecular Weight344.43 g/mol
Exact Mass344.19
IUPAC Nametert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate
SMILESCC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2cccc(N)n2)c1
InChIInChI=1S/C20H25FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-9-10-15(21)14(11-13)16-7-6-8-17(22)23-16/h6-11H,12H2,1-5H3,(H2,22,23)
InChIKeyKUYMIXHQQMOXME-UHFFFAOYSA-N
XLogP4.38
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.43
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The IUPAC name of tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate (CID 156551552) is tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate.
What is the SMILES notation for tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The canonical SMILES for tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate is CC(C)(C)OC(=O)C(C)(C)Cc1ccc(F)c(-c2cccc(N)n2)c1.
What is the InChIKey of tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
The InChIKey is KUYMIXHQQMOXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25FN2O2/c1-19(2,3)25-18(24)20(4,5)12-13-9-10-15(21)14(11-13)16-7-6-8-17(22)23-16/h6-11H,12H2,1-5H3,(H2,22,23).
What are the key properties of tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate?
tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate has a molecular weight of 344.43 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[3-(6-amino-2-pyridinyl)-4-fluorophenyl]-2,2-dimethylpropanoate is sourced from PubChem (CID 156551552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).