tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate

C18H22FN3O3 — CID 148877479

IUPACtert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate
SMILESCNc1nccc(Oc2ccc(CC(=O)OC(C)(C)C)c(F)c2)c1N
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-15(23)9-11-5-6-12(10-13(11)19)24-14-7-8-22-17(21-4)16(14)20/h5-8,10H,9,20H2,1-4H3,(H,21,22)
InChIKeyPCJWOJSHINQQRC-UHFFFAOYSA-N
MW347.39 g/mol
LogP3.52
Rot. Bonds5

About tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate

tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate (PubChem CID 148877479) has the molecular formula C18H22FN3O3 and a molecular weight of 347.39 g/mol. Its IUPAC name is tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate
PubChem CID148877479
Molecular FormulaC18H22FN3O3
Molecular Weight347.39 g/mol
Exact Mass347.16
IUPAC Nametert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate
SMILESCNc1nccc(Oc2ccc(CC(=O)OC(C)(C)C)c(F)c2)c1N
InChIInChI=1S/C18H22FN3O3/c1-18(2,3)25-15(23)9-11-5-6-12(10-13(11)19)24-14-7-8-22-17(21-4)16(14)20/h5-8,10H,9,20H2,1-4H3,(H,21,22)
InChIKeyPCJWOJSHINQQRC-UHFFFAOYSA-N
XLogP3.52
TPSA86.47 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.39
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate?
The IUPAC name of tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate (CID 148877479) is tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate?
The canonical SMILES for tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate is CNc1nccc(Oc2ccc(CC(=O)OC(C)(C)C)c(F)c2)c1N.
What is the InChIKey of tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate?
The InChIKey is PCJWOJSHINQQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3/c1-18(2,3)25-15(23)9-11-5-6-12(10-13(11)19)24-14-7-8-22-17(21-4)16(14)20/h5-8,10H,9,20H2,1-4H3,(H,21,22).
What are the key properties of tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate?
tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate has a molecular weight of 347.39 g/mol, XLogP of 3.52, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[3-amino-2-(methylamino)-4-pyridinyl]oxy]-2-fluorophenyl]acetate is sourced from PubChem (CID 148877479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).