ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate

C12H23NO4 — CID 18365250

IUPACethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate
SMILESCCOC(=O)CCN(C)C(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)10(3)9-12(15)17-6-2/h10H,5-9H2,1-4H3
InChIKeyOSMZOJMYZQNHLM-UHFFFAOYSA-N
MW245.32 g/mol
LogP1.21
Rot. Bonds8

About ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate

ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate (PubChem CID 18365250) has the molecular formula C12H23NO4 and a molecular weight of 245.32 g/mol. Its IUPAC name is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate.

Molecular Properties

Compound Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate
PubChem CID18365250
Molecular FormulaC12H23NO4
Molecular Weight245.32 g/mol
Exact Mass245.16
IUPAC Nameethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate
SMILESCCOC(=O)CCN(C)C(C)CC(=O)OCC
InChIInChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)10(3)9-12(15)17-6-2/h10H,5-9H2,1-4H3
InChIKeyOSMZOJMYZQNHLM-UHFFFAOYSA-N
XLogP1.21
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.32
LogP ≤ 51.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate 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 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate?
The IUPAC name of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate (CID 18365250) is ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate.
What is the SMILES notation for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate?
The canonical SMILES for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate is CCOC(=O)CCN(C)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate?
The InChIKey is OSMZOJMYZQNHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO4/c1-5-16-11(14)7-8-13(4)10(3)9-12(15)17-6-2/h10H,5-9H2,1-4H3.
What are the key properties of ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate?
ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate has a molecular weight of 245.32 g/mol, XLogP of 1.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(3-ethoxy-3-oxopropyl)-methylamino]butanoate is sourced from PubChem (CID 18365250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).