butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

C13H21NO4 — CID 70180187

IUPACbutyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCC=C(COC(C)=O)C1
InChIInChI=1S/C13H21NO4/c1-3-4-8-17-13(16)14-7-5-6-12(9-14)10-18-11(2)15/h6H,3-5,7-10H2,1-2H3
InChIKeyCHDNSTGGLJZEMJ-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.12
Rot. Bonds5

About butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 70180187) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID70180187
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namebutyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CCC=C(COC(C)=O)C1
InChIInChI=1S/C13H21NO4/c1-3-4-8-17-13(16)14-7-5-6-12(9-14)10-18-11(2)15/h6H,3-5,7-10H2,1-2H3
InChIKeyCHDNSTGGLJZEMJ-UHFFFAOYSA-N
XLogP2.12
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-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 butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 70180187) is butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CCC=C(COC(C)=O)C1.
What is the InChIKey of butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is CHDNSTGGLJZEMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-3-4-8-17-13(16)14-7-5-6-12(9-14)10-18-11(2)15/h6H,3-5,7-10H2,1-2H3.
What are the key properties of butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.12, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 5-(acetyloxymethyl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 70180187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).