[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate

C12H15NO2 — CID 99851419

IUPAC[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate
SMILESC=C[C@H](CC)OC(=O)c1cccc(C)n1
InChIInChI=1S/C12H15NO2/c1-4-10(5-2)15-12(14)11-8-6-7-9(3)13-11/h4,6-8,10H,1,5H2,2-3H3/t10-/m1/s1
InChIKeyFLHYCAUVIOBMDT-SNVBAGLBSA-N
MW205.26 g/mol
LogP2.51
Rot. Bonds4

About [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate

[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate (PubChem CID 99851419) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate.

Molecular Properties

Compound Name[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate
PubChem CID99851419
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate
SMILESC=C[C@H](CC)OC(=O)c1cccc(C)n1
InChIInChI=1S/C12H15NO2/c1-4-10(5-2)15-12(14)11-8-6-7-9(3)13-11/h4,6-8,10H,1,5H2,2-3H3/t10-/m1/s1
InChIKeyFLHYCAUVIOBMDT-SNVBAGLBSA-N
XLogP2.51
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.51
H-Bond Donors ≤ 50
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 [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate?
The IUPAC name of [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate (CID 99851419) is [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate.
What is the SMILES notation for [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate?
The canonical SMILES for [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate is C=C[C@H](CC)OC(=O)c1cccc(C)n1.
What is the InChIKey of [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate?
The InChIKey is FLHYCAUVIOBMDT-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H15NO2/c1-4-10(5-2)15-12(14)11-8-6-7-9(3)13-11/h4,6-8,10H,1,5H2,2-3H3/t10-/m1/s1.
What are the key properties of [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate?
[(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.51, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-pent-1-en-3-yl] 6-methylpyridine-2-carboxylate is sourced from PubChem (CID 99851419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).