tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate

C10H15IN2O2 — CID 151228239

IUPACtert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(I)C=CN=C(N)C1
InChIInChI=1S/C10H15IN2O2/c1-9(2,3)15-8(14)10(11)4-5-13-7(12)6-10/h4-5H,6H2,1-3H3,(H2,12,13)
InChIKeyNNSIVJYFZIEMLN-UHFFFAOYSA-N
MW322.15 g/mol
LogP1.78
Rot. Bonds1

About tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate

tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate (PubChem CID 151228239) has the molecular formula C10H15IN2O2 and a molecular weight of 322.15 g/mol. Its IUPAC name is tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate
PubChem CID151228239
Molecular FormulaC10H15IN2O2
Molecular Weight322.15 g/mol
Exact Mass322.02
IUPAC Nametert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate
SMILESCC(C)(C)OC(=O)C1(I)C=CN=C(N)C1
InChIInChI=1S/C10H15IN2O2/c1-9(2,3)15-8(14)10(11)4-5-13-7(12)6-10/h4-5H,6H2,1-3H3,(H2,12,13)
InChIKeyNNSIVJYFZIEMLN-UHFFFAOYSA-N
XLogP1.78
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.15
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 1,5-diaminocyclohexa-2,4-diene-1-carboxylate
CID 66935418
tert-butyl 3-(2-aminophenyl)pyrazole-3-carboxylate
CID 174569807
tert-butyl 1-(2-amino-5-fluorophenyl)cyclopropane-1-carboxylate
CID 177077160
4-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 23149699
tert-butyl 4-amino-12-azatetracyclo[6.3.1.02,7.010,12]dodeca-2(7),3,5-triene-10-carboxylate
CID 143492527
ditert-butyl aziridine-2,2-dicarboxylate
CID 102235849
tert-butyl 2-fluorobicyclo[2.2.1]heptane-2-carboxylate
CID 21053483
tert-butyl 3-amino-1-(2,6-difluorophenyl)cyclobutane-1-carboxylate
CID 167718131
5-methyl-5-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexa-1,3-diene-1-sulfonic acid
CID 174445303
tert-butyl 2-oxo-7-azaspiro[3.5]non-5-ene-7-carboxylate
CID 170693343
tert-butyl 4-amino-3-pyrimidin-5-ylbicyclo[2.2.2]octane-1-carboxylate
CID 176682447
tert-butyl 3-amino-1,2-dihydropyrazole-3-carboxylate
CID 151599074

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate (CID 151228239) is tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate is CC(C)(C)OC(=O)C1(I)C=CN=C(N)C1.
What is the InChIKey of tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate?
The InChIKey is NNSIVJYFZIEMLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15IN2O2/c1-9(2,3)15-8(14)10(11)4-5-13-7(12)6-10/h4-5H,6H2,1-3H3,(H2,12,13).
What are the key properties of tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate?
tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate has a molecular weight of 322.15 g/mol, XLogP of 1.78, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-iodo-3H-pyridine-4-carboxylate is sourced from PubChem (CID 151228239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).