[(2S)-2-methylheptyl] pyridine-4-carboxylate

C14H21NO2 — CID 54586506

IUPAC[(2S)-2-methylheptyl] pyridine-4-carboxylate
SMILESCCCCC[C@H](C)COC(=O)c1ccncc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeySJGJCJLSSXJWOR-LBPRGKRZSA-N
MW235.33 g/mol
LogP3.45
Rot. Bonds7

About [(2S)-2-methylheptyl] pyridine-4-carboxylate

[(2S)-2-methylheptyl] pyridine-4-carboxylate (PubChem CID 54586506) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is [(2S)-2-methylheptyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(2S)-2-methylheptyl] pyridine-4-carboxylate
PubChem CID54586506
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name[(2S)-2-methylheptyl] pyridine-4-carboxylate
SMILESCCCCC[C@H](C)COC(=O)c1ccncc1
InChIInChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1
InChIKeySJGJCJLSSXJWOR-LBPRGKRZSA-N
XLogP3.45
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S)-2-methylheptyl] pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methylheptyl] pyridine-4-carboxylate?
The IUPAC name of [(2S)-2-methylheptyl] pyridine-4-carboxylate (CID 54586506) is [(2S)-2-methylheptyl] pyridine-4-carboxylate.
What is the SMILES notation for [(2S)-2-methylheptyl] pyridine-4-carboxylate?
The canonical SMILES for [(2S)-2-methylheptyl] pyridine-4-carboxylate is CCCCC[C@H](C)COC(=O)c1ccncc1.
What is the InChIKey of [(2S)-2-methylheptyl] pyridine-4-carboxylate?
The InChIKey is SJGJCJLSSXJWOR-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO2/c1-3-4-5-6-12(2)11-17-14(16)13-7-9-15-10-8-13/h7-10,12H,3-6,11H2,1-2H3/t12-/m0/s1.
What are the key properties of [(2S)-2-methylheptyl] pyridine-4-carboxylate?
[(2S)-2-methylheptyl] pyridine-4-carboxylate has a molecular weight of 235.33 g/mol, XLogP of 3.45, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methylheptyl] pyridine-4-carboxylate is sourced from PubChem (CID 54586506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).