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

C12H21NO2 — CID 101496402

IUPACtert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-10(9)2)11(14)15-12(3,4)5/h6-8H2,1-5H3
InChIKeyDHDLOJAUKAYKGK-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.96
Rot. Bonds

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

tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 101496402) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID101496402
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=C(C)CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-10(9)2)11(14)15-12(3,4)5/h6-8H2,1-5H3
InChIKeyDHDLOJAUKAYKGK-UHFFFAOYSA-N
XLogP2.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.30
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze tert-butyl 4,5-dimethyl-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 4-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 22961112
Tert-butyl 4-cyclobutylidenepiperidine-1-carboxylate
CID 122243104
Tert-butyl 4-(aminomethyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 67373714
Tert-butyl 4-(bromomethyl)-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 70652813
Tert-butyl 5-bromo-4-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 131050813
tert-Butyl 3,6-dihydropyridine-1(2H)-carboxylate
CID 13094787
Tert-butyl 4-cyclopropylidenepiperidine-1-carboxylate
CID 122243105
Tert-butyl 4-bromo-5-methyl-1,2,3,6-tetrahydropyridine-1-carboxylate
CID 146155414
1(2H)-Pyridinecarboxylic acid, 3,6-dihydro-4,5-dimethyl-, ethyl ester
CID 12224398
Tert-butyl 3,4-dimethyl-2,5-dihydro-1H-pyrrole-1-carboxylate
CID 57741714
Tert-butyl 3-methylidene-2,6-dihydropyridine-1-carboxylate
CID 68076879
tert-Butyl 3-methyl-5,6-dihydropyridine-1(2H)-carboxylate
CID 68306290

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 101496402) is tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=C(C)CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is DHDLOJAUKAYKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO2/c1-9-6-7-13(8-10(9)2)11(14)15-12(3,4)5/h6-8H2,1-5H3.
What are the key properties of tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.96, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 101496402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).