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

C11H16LiNO2 — CID 23691489

IUPAClithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate
SMILESCC1[C-]=CN(C(=O)OC(C)(C)C)C=C1.[Li+]
InChIInChI=1S/C11H16NO2.Li/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;/h5,7-9H,1-4H3;/q-1;+1
InChIKeyDZLFVPWZJQTSSN-UHFFFAOYSA-N
MW201.19 g/mol
LogP-0.29
Rot. Bonds

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

lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate (PubChem CID 23691489) has the molecular formula C11H16LiNO2 and a molecular weight of 201.19 g/mol. Its IUPAC name is lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate
PubChem CID23691489
Molecular FormulaC11H16LiNO2
Molecular Weight201.19 g/mol
Exact Mass201.13
IUPAC Namelithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate
SMILESCC1[C-]=CN(C(=O)OC(C)(C)C)C=C1.[Li+]
InChIInChI=1S/C11H16NO2.Li/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;/h5,7-9H,1-4H3;/q-1;+1
InChIKeyDZLFVPWZJQTSSN-UHFFFAOYSA-N
XLogP-0.29
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.19
LogP ≤ 5-0.29
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-methyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate (CID 23691489) is lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate is CC1[C-]=CN(C(=O)OC(C)(C)C)C=C1.[Li+].
What is the InChIKey of lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate?
The InChIKey is DZLFVPWZJQTSSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16NO2.Li/c1-9-5-7-12(8-6-9)10(13)14-11(2,3)4;/h5,7-9H,1-4H3;/q-1;+1.
What are the key properties of lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate?
lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate has a molecular weight of 201.19 g/mol, XLogP of -0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for lithium tert-butyl 4-methyl-3,4-dihydropyridin-3-ide-1-carboxylate is sourced from PubChem (CID 23691489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).