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

C12H21NO2 — CID 123597908

IUPACtert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-10(9)2)11(14)15-12(3,4)5/h6,10H,7-8H2,1-5H3
InChIKeyHIKWRCJXVMWGCC-UHFFFAOYSA-N
MW211.30 g/mol
LogP2.82
Rot. Bonds

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

tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 123597908) has the molecular formula C12H21NO2 and a molecular weight of 211.30 g/mol. Its IUPAC name is tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID123597908
Molecular FormulaC12H21NO2
Molecular Weight211.30 g/mol
Exact Mass211.16
IUPAC Nametert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCC1=CCN(C(=O)OC(C)(C)C)CC1C
InChIInChI=1S/C12H21NO2/c1-9-6-7-13(8-10(9)2)11(14)15-12(3,4)5/h6,10H,7-8H2,1-5H3
InChIKeyHIKWRCJXVMWGCC-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]boronic acid
CID 167461421
tert-butyl 4-(6-amino-4-methylpyridazin-3-yl)-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 155191904
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R,5R,6S)-3,4,5,6-tetrahydroxyazepane-1-carboxylate
CID 139845782
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 3-hydroxy-4-(methoxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 123206923
tert-butyl 2,3,4,4a,5,7-hexahydro-1H-1,6-naphthyridine-6-carboxylate
CID 174848974
tert-butyl 4-[(3aR,6R,6aR)-2,2-dimethyl-4-oxo-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-6-yl]-3-methyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 167462015
tert-butyl (3R)-3-(2,2-dimethylpropanoyloxymethyl)-4-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
CID 101090661
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4-stannyl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 174476603

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate (CID 123597908) is tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is CC1=CCN(C(=O)OC(C)(C)C)CC1C.
What is the InChIKey of tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is HIKWRCJXVMWGCC-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/h6,10H,7-8H2,1-5H3.
What are the key properties of tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 211.30 g/mol, XLogP of 2.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,4-dimethyl-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 123597908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).