lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate

C14H22LiNO2 — CID 23691309

IUPAClithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate
SMILESCCCCC1[C-]=CN(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
InChIKeyYTYBXHSCAQWICU-UHFFFAOYSA-N
MW243.28 g/mol
LogP0.88
Rot. Bonds3

About lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate

lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate (PubChem CID 23691309) has the molecular formula C14H22LiNO2 and a molecular weight of 243.28 g/mol. Its IUPAC name is lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate
PubChem CID23691309
Molecular FormulaC14H22LiNO2
Molecular Weight243.28 g/mol
Exact Mass243.18
IUPAC Namelithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate
SMILESCCCCC1[C-]=CN(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
InChIKeyYTYBXHSCAQWICU-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'}

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Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate (CID 23691309) is lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate is CCCCC1[C-]=CN(C(=O)OC(C)(C)C)C=C1.[Li+].
What is the InChIKey of lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The InChIKey is YTYBXHSCAQWICU-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-3,4-dihydropyridin-3-ide-1-carboxylate?
lithium tert-butyl 4-butyl-3,4-dihydropyridin-3-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-3,4-dihydropyridin-3-ide-1-carboxylate is sourced from PubChem (CID 23691309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).