tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

C11H16N2O3 — CID 57447316

IUPACtert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C#N)C1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h14H,4-5,7H2,1-3H3
InChIKeyZSAANKYENRESQL-UHFFFAOYSA-N
MW224.26 g/mol
LogP1.96
Rot. Bonds

About tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 57447316) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID57447316
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Nametert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)=C(C#N)C1
InChIInChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h14H,4-5,7H2,1-3H3
InChIKeyZSAANKYENRESQL-UHFFFAOYSA-N
XLogP1.96
TPSA73.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-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 3-(cyanomethylidene)pyrrolidine-1-carboxylate
CID 67451704
tert-butyl 3-propan-2-ylidenepyrrolidine-1-carboxylate
CID 162764911
tert-butyl (3E)-3-hydroxyiminopyrrolidine-1-carboxylate
CID 22849736
tert-butyl 3-hydroxyiminopyrrolidine-1-carboxylate
CID 70701179
tert-butyl 3-cyclohexylidenepyrrolidine-1-carboxylate
CID 156839442
4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridine-5-carboxylic acid
CID 131429193
tert-butyl 4-cyano-3-oxopiperidine-1-carboxylate
CID 71695402
tert-butyl 4-methylidenepiperidine-1-carboxylate
CID 2756808
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
ditert-butyl 6-methylidene-1,4-diazepane-1,4-dicarboxylate
CID 71305475
tert-butyl 3-cyano-2-(trifluoromethyl)-5,7-dihydro-4H-thieno[2,3-c]pyridine-6-carboxylate
CID 118462228
tert-butyl 3-cyano-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 50986433

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate (CID 57447316) is tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)=C(C#N)C1.
What is the InChIKey of tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is ZSAANKYENRESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-11(2,3)16-10(15)13-5-4-9(14)8(6-12)7-13/h14H,4-5,7H2,1-3H3.
What are the key properties of tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 224.26 g/mol, XLogP of 1.96, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-cyano-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 57447316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).