tert-butyl 2-amino-4-cyanopyridine-3-carboxylate

C11H13N3O2 — CID 57364515

IUPACtert-butyl 2-amino-4-cyanopyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C#N)ccnc1N
InChIInChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)8-7(6-12)4-5-14-9(8)13/h4-5H,1-3H3,(H2,13,14)
InChIKeyKKHIESPQWUFQPN-UHFFFAOYSA-N
MW219.24 g/mol
LogP1.49
Rot. Bonds1

About tert-butyl 2-amino-4-cyanopyridine-3-carboxylate

tert-butyl 2-amino-4-cyanopyridine-3-carboxylate (PubChem CID 57364515) has the molecular formula C11H13N3O2 and a molecular weight of 219.24 g/mol. Its IUPAC name is tert-butyl 2-amino-4-cyanopyridine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-amino-4-cyanopyridine-3-carboxylate
PubChem CID57364515
Molecular FormulaC11H13N3O2
Molecular Weight219.24 g/mol
Exact Mass219.10
IUPAC Nametert-butyl 2-amino-4-cyanopyridine-3-carboxylate
SMILESCC(C)(C)OC(=O)c1c(C#N)ccnc1N
InChIInChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)8-7(6-12)4-5-14-9(8)13/h4-5H,1-3H3,(H2,13,14)
InChIKeyKKHIESPQWUFQPN-UHFFFAOYSA-N
XLogP1.49
TPSA89.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.24
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-amino-4-cyanopyridine-3-carboxylate
CID 130777636
tert-butyl 2-amino-4-iodopyridine-3-carboxylate
CID 154073429
2-amino-4-[(2-methylpropan-2-yl)oxycarbonyl]pyridine-3-carboxylic acid
CID 56923796
tert-butyl 4-amino-2-fluoropyridine-3-carboxylate
CID 133062943
tert-butyl N-[3-[(3-amino-4-cyano-2-pyridinyl)amino]propyl]carbamate
CID 114517926
2-amino-3-methoxypyridine-4-carbonitrile
CID 119008988
methyl 2-chloro-4-cyanopyridine-3-carboxylate
CID 58317566
2-amino-3-methylpyridine-4-carbonitrile
CID 119015865
tert-butyl 2-amino-3-methylpyridine-4-carboxylate;methyl acetate
CID 174830370
ditert-butyl 2-hydrazinylpyridine-3,4-dicarboxylate
CID 67159419
methyl 4-cyano-3-prop-1-en-2-ylpyridine-2-carboxylate
CID 164587270
tert-butyl 2-bromo-4-chloropyridine-3-carboxylate
CID 166524653

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-amino-4-cyanopyridine-3-carboxylate?
The IUPAC name of tert-butyl 2-amino-4-cyanopyridine-3-carboxylate (CID 57364515) is tert-butyl 2-amino-4-cyanopyridine-3-carboxylate.
What is the SMILES notation for tert-butyl 2-amino-4-cyanopyridine-3-carboxylate?
The canonical SMILES for tert-butyl 2-amino-4-cyanopyridine-3-carboxylate is CC(C)(C)OC(=O)c1c(C#N)ccnc1N.
What is the InChIKey of tert-butyl 2-amino-4-cyanopyridine-3-carboxylate?
The InChIKey is KKHIESPQWUFQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O2/c1-11(2,3)16-10(15)8-7(6-12)4-5-14-9(8)13/h4-5H,1-3H3,(H2,13,14).
What are the key properties of tert-butyl 2-amino-4-cyanopyridine-3-carboxylate?
tert-butyl 2-amino-4-cyanopyridine-3-carboxylate has a molecular weight of 219.24 g/mol, XLogP of 1.49, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-amino-4-cyanopyridine-3-carboxylate is sourced from PubChem (CID 57364515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).