methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate

C19H23NO2 — CID 53235712

IUPACmethyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate
SMILESCCC/C=C/[C@H]1C=CC(C(=O)OC)=CN1Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-4-6-11-18-13-12-17(19(21)22-2)15-20(18)14-16-9-7-5-8-10-16/h5-13,15,18H,3-4,14H2,1-2H3/b11-6+/t18-/m0/s1
InChIKeyJLLGVBLMOPKVHX-QKIXSCASSA-N
MW297.40 g/mol
LogP3.84
Rot. Bonds6

About methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate

methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate (PubChem CID 53235712) has the molecular formula C19H23NO2 and a molecular weight of 297.40 g/mol. Its IUPAC name is methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate
PubChem CID53235712
Molecular FormulaC19H23NO2
Molecular Weight297.40 g/mol
Exact Mass297.17
IUPAC Namemethyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate
SMILESCCC/C=C/[C@H]1C=CC(C(=O)OC)=CN1Cc1ccccc1
InChIInChI=1S/C19H23NO2/c1-3-4-6-11-18-13-12-17(19(21)22-2)15-20(18)14-16-9-7-5-8-10-16/h5-13,15,18H,3-4,14H2,1-2H3/b11-6+/t18-/m0/s1
InChIKeyJLLGVBLMOPKVHX-QKIXSCASSA-N
XLogP3.84
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-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 methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate?
The IUPAC name of methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate (CID 53235712) is methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate.
What is the SMILES notation for methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate?
The canonical SMILES for methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate is CCC/C=C/[C@H]1C=CC(C(=O)OC)=CN1Cc1ccccc1.
What is the InChIKey of methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate?
The InChIKey is JLLGVBLMOPKVHX-QKIXSCASSA-N. The full InChI is InChI=1S/C19H23NO2/c1-3-4-6-11-18-13-12-17(19(21)22-2)15-20(18)14-16-9-7-5-8-10-16/h5-13,15,18H,3-4,14H2,1-2H3/b11-6+/t18-/m0/s1.
What are the key properties of methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate?
methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-1-benzyl-2-[(E)-pent-1-enyl]-2H-pyridine-5-carboxylate is sourced from PubChem (CID 53235712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).