methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate

C15H22N2O5S — CID 178150650

IUPACmethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(O)cc1C
InChIInChI=1S/C15H22N2O5S/c1-9-6-10(18)12(16-11(9)13(19)21-5)15(7-22-8-15)17-23(20)14(2,3)4/h6,17-18H,7-8H2,1-5H3
InChIKeyDWTJWVYGHGCIRY-UHFFFAOYSA-N
MW342.42 g/mol
LogP1.16
Rot. Bonds4

About methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate

methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate (PubChem CID 178150650) has the molecular formula C15H22N2O5S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate
PubChem CID178150650
Molecular FormulaC15H22N2O5S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate
SMILESCOC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(O)cc1C
InChIInChI=1S/C15H22N2O5S/c1-9-6-10(18)12(16-11(9)13(19)21-5)15(7-22-8-15)17-23(20)14(2,3)4/h6,17-18H,7-8H2,1-5H3
InChIKeyDWTJWVYGHGCIRY-UHFFFAOYSA-N
XLogP1.16
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

Ethyl 3-(difluoromethyl)-5-hydroxy-6-(trifluoromethyl)pyridine-2-carboxylate
CID 133102239
Ethyl 6-(aminomethyl)-3-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 133102477
Methyl 6-(aminomethyl)-3-(difluoromethyl)-5-hydroxypyridine-2-carboxylate
CID 133102911
Ethyl 6-(difluoromethyl)-5-hydroxy-3-methylpyridine-2-carboxylate
CID 133102940
Ethyl 3-(difluoromethyl)-5-hydroxy-6-methylpyridine-2-carboxylate
CID 133103420
Methyl 5-hydroxy-3,6-dimethylpyridine-2-carboxylate
CID 172362429
Methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-3-methyl-5-phenylmethoxypyridine-2-carboxylate
CID 178149987

Frequently Asked Questions

What is the IUPAC name of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate?
The IUPAC name of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate (CID 178150650) is methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate?
The canonical SMILES for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate is COC(=O)c1nc(C2(NS(=O)C(C)(C)C)COC2)c(O)cc1C.
What is the InChIKey of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate?
The InChIKey is DWTJWVYGHGCIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O5S/c1-9-6-10(18)12(16-11(9)13(19)21-5)15(7-22-8-15)17-23(20)14(2,3)4/h6,17-18H,7-8H2,1-5H3.
What are the key properties of methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate?
methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[3-(tert-butylsulfinylamino)oxetan-3-yl]-5-hydroxy-3-methylpyridine-2-carboxylate is sourced from PubChem (CID 178150650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).