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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Related Compounds

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CID 147706697
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CID 159381818
tert-butyl 2-[2-fluoro-4-[3-(4-methylpiperazin-1-yl)pyrido[2,3-b]pyrazin-8-yl]oxyphenyl]acetate
CID 160877651
tert-butyl 2-[4-[(7-chloro-1,6-naphthyridin-4-yl)oxy]-2-methoxyphenyl]acetate
CID 87869429
tert-butyl N-[4-[(2,3-diamino-4-pyridinyl)oxy]-2-methylphenyl]carbamate
CID 155586465
tert-butyl 2-(2-fluoro-4-methoxyphenyl)acetate;(4-nitrosophenyl) formate
CID 162740626
1-[4-(6-amino-7-methoxyquinolin-4-yl)oxy-2-fluorophenyl]-3-(4-fluorophenyl)propan-2-one
CID 58272950
8-[4-[3-[4-chloro-3-(trifluoromethyl)phenyl]-2-oxopropyl]-3-fluorophenoxy]-4H-pyrido[2,3-b]pyrazin-3-one
CID 152922083
4-(4-amino-2-fluorophenoxy)-N-methylpyridin-2-amine
CID 67252307
tert-butyl [2-(methylamino)-3-pyridinyl]methyl carbonate
CID 59769540
tert-butyl 2-[4-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]acetate
CID 118560205
tert-butyl 2-(methylamino)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-3-carboxylate
CID 134176349

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).