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

C11H16LiNO2 — CID 10798120

IUPAClithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCC1C=[C-]N(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
InChIKeyISLMSOQNNCLBMQ-UHFFFAOYSA-N
MW201.19 g/mol
LogP-0.29
Rot. Bonds

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

lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate (PubChem CID 10798120) has the molecular formula C11H16LiNO2 and a molecular weight of 201.19 g/mol. Its IUPAC name is lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate.

Molecular Properties

Compound Namelithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
PubChem CID10798120
Molecular FormulaC11H16LiNO2
Molecular Weight201.19 g/mol
Exact Mass201.13
IUPAC Namelithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate
SMILESCC1C=[C-]N(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
InChIKeyISLMSOQNNCLBMQ-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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Related Compounds

Tert-butyl 1,2,3,4-tetrahydropyridine-1-carboxylate
CID 10465102
tert-Butyl 2,3-dihydro-1H-pyrrole-1-carboxylate
CID 10844857
1-t-Butoxycarbonyl-1,4-dihydro-pyridine
CID 10511789
methyl 4-methyl-4H-pyridine-1-carboxylate
CID 12220932
Lithium 1-(tert-butoxycarbonyl)-1H-pyrrol-2-ide
CID 12679447
N-Boc-3-methyldihydropyrrole
CID 67150753
tert-butyl (3S)-3-(fluoromethyl)-3,4-dihydro-2H-pyridine-1-carboxylate
CID 146323827
(1-fluoro-2-methylpropan-2-yl) N-ethenyl-N-[(Z)-pent-1-enyl]carbamate
CID 168185665
1-Boc-2-lithio-1,4-dihydropyridine
CID 10511788
tert-butyl (3S)-3-methyl-2,3-dihydropyrrole-1-carboxylate
CID 134934655
tert-butyl N-methyl-N-(2-methylbut-3-enyl)carbamate
CID 59650917
ditert-butyl 4H-pyridin-1-ium-1,1-dicarboxylate
CID 70031603

Frequently Asked Questions

What is the IUPAC name of lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The IUPAC name of lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate (CID 10798120) is lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate.
What is the SMILES notation for lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The canonical SMILES for lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate is CC1C=[C-]N(C(=O)OC(C)(C)C)C=C1.[Li+].
What is the InChIKey of lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-ide-1-carboxylate?
The InChIKey is ISLMSOQNNCLBMQ-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-2,4-dihydropyridin-2-ide-1-carboxylate?
lithium tert-butyl 4-methyl-2,4-dihydropyridin-2-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-2,4-dihydropyridin-2-ide-1-carboxylate is sourced from PubChem (CID 10798120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).