tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane

C14H25NO3 — CID 156721985

IUPACtert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(=O)C1C=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19NO3.C2H6/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-2/h5,7,10H,6,8H2,1-4H3;1-2H3
InChIKeyWFXWJIVOYSDAMJ-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.37
Rot. Bonds1

About tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane

tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane (PubChem CID 156721985) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
PubChem CID156721985
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Nametert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane
SMILESCC.CC(=O)C1C=CN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C12H19NO3.C2H6/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-2/h5,7,10H,6,8H2,1-4H3;1-2H3
InChIKeyWFXWJIVOYSDAMJ-UHFFFAOYSA-N
XLogP3.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane 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 tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The IUPAC name of tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane (CID 156721985) is tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane.
What is the SMILES notation for tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The canonical SMILES for tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane is CC.CC(=O)C1C=CN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
The InChIKey is WFXWJIVOYSDAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3.C2H6/c1-9(14)10-5-7-13(8-6-10)11(15)16-12(2,3)4;1-2/h5,7,10H,6,8H2,1-4H3;1-2H3.
What are the key properties of tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane?
tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane has a molecular weight of 255.36 g/mol, XLogP of 3.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-acetyl-3,4-dihydro-2H-pyridine-1-carboxylate;ethane is sourced from PubChem (CID 156721985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).