tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate

C10H14IN2O2+ — CID 52911040

IUPACtert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[n+]1ccc(I)c(N)c1
InChIInChI=1S/C10H14IN2O2/c1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13/h4-6H,12H2,1-3H3/q+1
InChIKeyQGDJFIXGVMQOLI-UHFFFAOYSA-N
MW321.14 g/mol
LogP1.94
Rot. Bonds

About tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate

tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate (PubChem CID 52911040) has the molecular formula C10H14IN2O2+ and a molecular weight of 321.14 g/mol. Its IUPAC name is tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate
PubChem CID52911040
Molecular FormulaC10H14IN2O2+
Molecular Weight321.14 g/mol
Exact Mass321.01
IUPAC Nametert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)[n+]1ccc(I)c(N)c1
InChIInChI=1S/C10H14IN2O2/c1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13/h4-6H,12H2,1-3H3/q+1
InChIKeyQGDJFIXGVMQOLI-UHFFFAOYSA-N
XLogP1.94
TPSA56.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_het_A(9)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-methylpyridin-1-ium-1-carboxylate
CID 151629793
tert-butyl 2-amino-4-iodopyridine-3-carboxylate
CID 154073429
tert-butyl N-(4-amino-3,5-diiodophenyl)carbamate
CID 15273422
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
tert-butyl N-(3-chloro-4-iodophenyl)carbamate;3-chloro-4-iodoaniline
CID 162105379
tert-butyl 2-(2-iodophenyl)-2-methylpropanoate
CID 54286755
tert-butyl 5-amino-3-iodopyridine-2-carboxylate
CID 133060051
tert-butyl 2-(2,3-diamino-6-methylphenyl)acetate
CID 174820981
tert-butyl 2-amino-5-hydroxybenzoate
CID 61405747
tert-butyl 1-acetyl-4-amino-5-iodoindazole-3-carboxylate
CID 151773141
tert-butyl 2-amino-4-sulfamoylbenzoate
CID 66935050
tert-butyl N-(3-amino-2-chlorophenyl)carbamate
CID 130506591

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate?
The IUPAC name of tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate (CID 52911040) is tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate.
What is the SMILES notation for tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate?
The canonical SMILES for tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate is CC(C)(C)OC(=O)[n+]1ccc(I)c(N)c1.
What is the InChIKey of tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate?
The InChIKey is QGDJFIXGVMQOLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14IN2O2/c1-10(2,3)15-9(14)13-5-4-7(11)8(12)6-13/h4-6H,12H2,1-3H3/q+1.
What are the key properties of tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate?
tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate has a molecular weight of 321.14 g/mol, XLogP of 1.94, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-amino-4-iodopyridin-1-ium-1-carboxylate is sourced from PubChem (CID 52911040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).