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

C10H14LiNO2 — CID 10511788

IUPAClithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C-]=CCC=C1.[Li+]
InChIInChI=1S/C10H14NO2.Li/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h5-7H,4H2,1-3H3;/q-1;+1
InChIKeyJPGKLTBIGYWCCG-UHFFFAOYSA-N
MW187.17 g/mol
LogP-0.54
Rot. Bonds

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

lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate (PubChem CID 10511788) has the molecular formula C10H14LiNO2 and a molecular weight of 187.17 g/mol. Its IUPAC name is lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate
PubChem CID10511788
Molecular FormulaC10H14LiNO2
Molecular Weight187.17 g/mol
Exact Mass187.12
IUPAC Namelithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCC(C)(C)OC(=O)N1[C-]=CCC=C1.[Li+]
InChIInChI=1S/C10H14NO2.Li/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h5-7H,4H2,1-3H3;/q-1;+1
InChIKeyJPGKLTBIGYWCCG-UHFFFAOYSA-N
XLogP-0.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.17
LogP ≤ 5-0.54
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 2,4-dihydropyridin-2-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate (CID 10511788) is lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate is CC(C)(C)OC(=O)N1[C-]=CCC=C1.[Li+].
What is the InChIKey of lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate?
The InChIKey is JPGKLTBIGYWCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14NO2.Li/c1-10(2,3)13-9(12)11-7-5-4-6-8-11;/h5-7H,4H2,1-3H3;/q-1;+1.
What are the key properties of lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate?
lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate has a molecular weight of 187.17 g/mol, XLogP of -0.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 2,4-dihydropyridin-2-ide-1-carboxylate is sourced from PubChem (CID 10511788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).