ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate

C12H19NO3 — CID 12872129

IUPACethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H19NO3/c1-4-16-11(15)8-13-9-5-10(14)7-12(2,3)6-9/h5,13H,4,6-8H2,1-3H3
InChIKeyYNEIVSOVFGEAMD-UHFFFAOYSA-N
MW225.29 g/mol
LogP1.41
Rot. Bonds4

About ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate

ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate (PubChem CID 12872129) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate
PubChem CID12872129
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate
SMILESCCOC(=O)CNC1=CC(=O)CC(C)(C)C1
InChIInChI=1S/C12H19NO3/c1-4-16-11(15)8-13-9-5-10(14)7-12(2,3)6-9/h5,13H,4,6-8H2,1-3H3
InChIKeyYNEIVSOVFGEAMD-UHFFFAOYSA-N
XLogP1.41
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate 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 ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate?
The IUPAC name of ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate (CID 12872129) is ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate.
What is the SMILES notation for ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate?
The canonical SMILES for ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate is CCOC(=O)CNC1=CC(=O)CC(C)(C)C1.
What is the InChIKey of ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate?
The InChIKey is YNEIVSOVFGEAMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO3/c1-4-16-11(15)8-13-9-5-10(14)7-12(2,3)6-9/h5,13H,4,6-8H2,1-3H3.
What are the key properties of ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate?
ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(5,5-dimethyl-3-oxocyclohexen-1-yl)amino]acetate is sourced from PubChem (CID 12872129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).