tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate

C19H20ClFN2O4 — CID 154449230

IUPACtert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(OCc2c(F)cccc2CC(N)=O)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O4/c1-19(2,3)27-18(25)12-7-14(20)17(23-9-12)26-10-13-11(8-16(22)24)5-4-6-15(13)21/h4-7,9H,8,10H2,1-3H3,(H2,22,24)
InChIKeyZWZLAWDCZQUVCE-UHFFFAOYSA-N
MW394.83 g/mol
LogP3.44
Rot. Bonds6

About tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate

tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate (PubChem CID 154449230) has the molecular formula C19H20ClFN2O4 and a molecular weight of 394.83 g/mol. Its IUPAC name is tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate
PubChem CID154449230
Molecular FormulaC19H20ClFN2O4
Molecular Weight394.83 g/mol
Exact Mass394.11
IUPAC Nametert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1cnc(OCc2c(F)cccc2CC(N)=O)c(Cl)c1
InChIInChI=1S/C19H20ClFN2O4/c1-19(2,3)27-18(25)12-7-14(20)17(23-9-12)26-10-13-11(8-16(22)24)5-4-6-15(13)21/h4-7,9H,8,10H2,1-3H3,(H2,22,24)
InChIKeyZWZLAWDCZQUVCE-UHFFFAOYSA-N
XLogP3.44
TPSA91.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.83
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 5-chloro-6-methoxypyridine-3-carboxylate
CID 133063146
(2-fluorophenyl)methyl 5,6-dichloropyridine-3-carboxylate
CID 3288046
2,2,2-trifluoroethyl 5-chloro-6-phenylmethoxypyridine-3-carboxylate
CID 141001819
6-(2-carbamoyl-3-fluorophenoxy)-5-chloropyridine-3-carboxylic acid
CID 43609551
methyl 6-(2-chloro-6-fluorophenoxy)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate
CID 178141759
tert-butyl 5-chloro-6-[1-(methoxydiazenyl)-1-oxo-2-phenylpropan-2-yl]oxypyridine-3-carboxylate
CID 57031864
5-chloro-N-[(2-fluorophenyl)methyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55739738
5-chloro-N-(2,6-difluorophenyl)-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55752771
2-[(2-methylpropan-2-yl)oxy]ethyl 5,6-dichloropyridine-3-carboxylate
CID 112686977
5-amino-6-[(2-fluorophenyl)methoxy]pyridine-3-carboxylic acid
CID 81439627
tert-butyl 6-fluoropyridine-3-carboxylate
CID 66756622
(2-chloro-6-fluorophenyl)methyl 3-chloro-5-ethoxy-4-hydroxybenzoate
CID 7359071

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate?
The IUPAC name of tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate (CID 154449230) is tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate?
The canonical SMILES for tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate is CC(C)(C)OC(=O)c1cnc(OCc2c(F)cccc2CC(N)=O)c(Cl)c1.
What is the InChIKey of tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate?
The InChIKey is ZWZLAWDCZQUVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClFN2O4/c1-19(2,3)27-18(25)12-7-14(20)17(23-9-12)26-10-13-11(8-16(22)24)5-4-6-15(13)21/h4-7,9H,8,10H2,1-3H3,(H2,22,24).
What are the key properties of tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate?
tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate has a molecular weight of 394.83 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[[2-(2-amino-2-oxoethyl)-6-fluorophenyl]methoxy]-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 154449230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).