ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

C17H27F3N4O6 — CID 166238430

IUPACethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCCC(NC)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O4.C2HF3O2/c1-3-23-15(22)18-9-7-17(8-10-18)13(20)14(21)19-6-4-5-12(11-19)16-2;3-2(4,5)1(6)7/h12,16H,3-11H2,1-2H3;(H,6,7)
InChIKeyWEXIOJNIXLOXCD-UHFFFAOYSA-N
MW440.42 g/mol
LogP0.13
Rot. Bonds2

About ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid

ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 166238430) has the molecular formula C17H27F3N4O6 and a molecular weight of 440.42 g/mol. Its IUPAC name is ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID166238430
Molecular FormulaC17H27F3N4O6
Molecular Weight440.42 g/mol
Exact Mass440.19
IUPAC Nameethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)N1CCN(C(=O)C(=O)N2CCCC(NC)C2)CC1.O=C(O)C(F)(F)F
InChIInChI=1S/C15H26N4O4.C2HF3O2/c1-3-23-15(22)18-9-7-17(8-10-18)13(20)14(21)19-6-4-5-12(11-19)16-2;3-2(4,5)1(6)7/h12,16H,3-11H2,1-2H3;(H,6,7)
InChIKeyWEXIOJNIXLOXCD-UHFFFAOYSA-N
XLogP0.13
TPSA119.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid 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 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid (CID 166238430) is ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)N1CCN(C(=O)C(=O)N2CCCC(NC)C2)CC1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is WEXIOJNIXLOXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O4.C2HF3O2/c1-3-23-15(22)18-9-7-17(8-10-18)13(20)14(21)19-6-4-5-12(11-19)16-2;3-2(4,5)1(6)7/h12,16H,3-11H2,1-2H3;(H,6,7).
What are the key properties of ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 440.42 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[3-(methylamino)piperidin-1-yl]-2-oxoacetyl]piperazine-1-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 166238430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).