2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate

C13H18N2O5 — CID 71224690

IUPAC2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C)[n+]([O-])c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C13H18N2O5/c1-7-6-8(11(16)19-5)9(14)10(15(7)18)12(17)20-13(2,3)4/h6H,14H2,1-5H3
InChIKeyZVRYCNUDFGNJQB-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.95
Rot. Bonds2

About 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate

2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate (PubChem CID 71224690) has the molecular formula C13H18N2O5 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate
PubChem CID71224690
Molecular FormulaC13H18N2O5
Molecular Weight282.30 g/mol
Exact Mass282.12
IUPAC Name2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate
SMILESCOC(=O)c1cc(C)[n+]([O-])c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C13H18N2O5/c1-7-6-8(11(16)19-5)9(14)10(15(7)18)12(17)20-13(2,3)4/h6H,14H2,1-5H3
InChIKeyZVRYCNUDFGNJQB-UHFFFAOYSA-N
XLogP0.95
TPSA105.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
tert-butyl 2,3-diamino-5-methylbenzoate
CID 81443568
dimethyl 2,5-diaminobenzene-1,3-dicarboxylate
CID 46260640
3-O-tert-butyl 1-O-methyl 4-amino-5-chlorosulfonyl-6-methoxybenzene-1,3-dicarboxylate
CID 175246771
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
methyl 2-amino-5-iodo-3-methylbenzoate
CID 121230653
methyl 2-amino-3,5-dimethylbenzoate
CID 10702497
dimethyl 2-amino-5-methoxybenzene-1,3-dicarboxylate
CID 91737513
methyl 2-amino-3-chloro-4-hydroxy-5-methylbenzoate
CID 174640737
tert-butyl 3-amino-5-hydroxy-2-methylbenzoate
CID 133056466
ditert-butyl 2,5-dimethylbenzene-1,4-dicarboxylate
CID 4229880
methyl 3-amino-6-tert-butyl-2-(methylamino)pyridine-4-carboxylate
CID 96593721

Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate (CID 71224690) is 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate is COC(=O)c1cc(C)[n+]([O-])c(C(=O)OC(C)(C)C)c1N.
What is the InChIKey of 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate?
The InChIKey is ZVRYCNUDFGNJQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O5/c1-7-6-8(11(16)19-5)9(14)10(15(7)18)12(17)20-13(2,3)4/h6H,14H2,1-5H3.
What are the key properties of 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate?
2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate has a molecular weight of 282.30 g/mol, XLogP of 0.95, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-methyl 3-amino-6-methyl-1-oxidopyridin-1-ium-2,4-dicarboxylate is sourced from PubChem (CID 71224690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).