methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate

C8H13NO2 — CID 45082153

IUPACmethyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCN1
InChIInChI=1S/C8H13NO2/c1-6-3-4-9-7(5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/t7-/m0/s1
InChIKeyZYGCWQUQHDODAT-ZETCQYMHSA-N
MW155.20 g/mol
LogP0.47
Rot. Bonds1

About methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate

methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate (PubChem CID 45082153) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
PubChem CID45082153
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Namemethyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)=CCN1
InChIInChI=1S/C8H13NO2/c1-6-3-4-9-7(5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/t7-/m0/s1
InChIKeyZYGCWQUQHDODAT-ZETCQYMHSA-N
XLogP0.47
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The IUPAC name of methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate (CID 45082153) is methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate is COC(=O)[C@@H]1CC(C)=CCN1.
What is the InChIKey of methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
The InChIKey is ZYGCWQUQHDODAT-ZETCQYMHSA-N. The full InChI is InChI=1S/C8H13NO2/c1-6-3-4-9-7(5-6)8(10)11-2/h3,7,9H,4-5H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate?
methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate has a molecular weight of 155.20 g/mol, XLogP of 0.47, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-methyl-1,2,3,6-tetrahydropyridine-2-carboxylate is sourced from PubChem (CID 45082153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).