lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate

C14H22LiNO2 — CID 10538186

IUPAClithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCCCCC1C=[C-]N(C(=O)OC(C)(C)C)C=C1.[Li+]
InChIInChI=1S/C14H22NO2.Li/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;/h8-10,12H,5-7H2,1-4H3;/q-1;+1
InChIKeyLHDOXWQSAWXOEO-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.88
Rot. Bonds3

About lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate

lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate (PubChem CID 10538186) has the molecular formula C14H22LiNO2 and a molecular weight of 243.28 g/mol. Its IUPAC name is lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
PubChem CID10538186
Molecular FormulaC14H22LiNO2
Molecular Weight243.28 g/mol
Exact Mass243.18
IUPAC Namelithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCCCCC1C=[C-]N(C(=O)OC(C)(C)C)C=C1.[Li+]
InChIInChI=1S/C14H22NO2.Li/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;/h8-10,12H,5-7H2,1-4H3;/q-1;+1
InChIKeyLHDOXWQSAWXOEO-UHFFFAOYSA-N
XLogP0.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-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 2-(2-methylpropyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 101898071
1-Boc-2-lithio-1,4-dihydropyridine
CID 10511788
methyl 4-butyl-1(4H)-pyridinecarboxylate
CID 12853361
tert-butyl 4-butyl-2-methylsulfanyl-4H-pyridine-1-carboxylate
CID 13032563
ethyl 4-pentyl-4H-pyridine-1-carboxylate
CID 13418206
tert-butyl 4-ethyl-3,4-dihydro-2H-pyridine-1-carboxylate
CID 14868070
methyl 3-methyl-4-propyl-4H-pyridine-1-carboxylate
CID 59252735
Tert-butyl 3-methyl-4-methylidenepyridine-1-carboxylate
CID 89173695
tert-butyl (3S)-3,5-dimethyl-2,3,4,5-tetrahydroazepine-1-carboxylate
CID 167291754
tert-butyl 3-methyl-3,4-dihydropyridine-1(2H)-carboxylate
CID 172992714
tert-butyl 4-butyl-1(4H)-pyridinecarboxylate
CID 10538187
Lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
CID 10798120

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate (CID 10538186) is lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate is CCCCC1C=[C-]N(C(=O)OC(C)(C)C)C=C1.[Li+].
What is the InChIKey of lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The InChIKey is LHDOXWQSAWXOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22NO2.Li/c1-5-6-7-12-8-10-15(11-9-12)13(16)17-14(2,3)4;/h8-10,12H,5-7H2,1-4H3;/q-1;+1.
What are the key properties of lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate?
lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate has a molecular weight of 243.28 g/mol, XLogP of 0.88, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 4-butyl-2,4-dihydropyridin-2-ide-1-carboxylate is sourced from PubChem (CID 10538186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).