methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate

C12H21F3N2O3 — CID 78982312

IUPACmethyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-19-11(18)2-3-16-4-6-17(7-5-16)8-9-20-10-12(13,14)15/h2-10H2,1H3
InChIKeyCUTRSFWRCLHRRS-UHFFFAOYSA-N
MW298.31 g/mol
LogP0.75
Rot. Bonds7

About methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate

methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate (PubChem CID 78982312) has the molecular formula C12H21F3N2O3 and a molecular weight of 298.31 g/mol. Its IUPAC name is methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate
PubChem CID78982312
Molecular FormulaC12H21F3N2O3
Molecular Weight298.31 g/mol
Exact Mass298.15
IUPAC Namemethyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate
SMILESCOC(=O)CCN1CCN(CCOCC(F)(F)F)CC1
InChIInChI=1S/C12H21F3N2O3/c1-19-11(18)2-3-16-4-6-17(7-5-16)8-9-20-10-12(13,14)15/h2-10H2,1H3
InChIKeyCUTRSFWRCLHRRS-UHFFFAOYSA-N
XLogP0.75
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.31
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Ethyl 4-morpholinepropionate
CID 88374
Ethyl 1,4-dimethylpiperazine-2-carboxylate
CID 2736419
1-Piperazinepropionic acid, 4-(2-hyroxyethyl)-alpha,2-dimethyl-, 2,2,2-trifluroethyl ester
CID 24842279
Ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 231074
2-Morpholin-4-ylethyl 2,2-difluoropropanoate
CID 58341558
2,2,3,3-Tetrafluoropropyl 3-morpholin-4-ylpropanoate
CID 58855425
1,1,1,2,3,3,3-Heptafluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 58855506
2,2,3,3,4,4,4-Heptafluorobutyl 3-morpholin-4-ylpropanoate
CID 59012970
(1,1,1-Trifluoro-3-methylbutan-2-yl) 3-morpholin-4-ylpropanoate
CID 59013009
1,1,1-Trifluoropropan-2-yl 3-morpholin-4-ylpropanoate
CID 59013017
2,2,3,3,3-Pentafluoropropyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59648824
2,2,3,3,3-Pentafluoropropyl 3-morpholin-4-ylpropanoate
CID 59855624

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate?
The IUPAC name of methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate (CID 78982312) is methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate.
What is the SMILES notation for methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate?
The canonical SMILES for methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate is COC(=O)CCN1CCN(CCOCC(F)(F)F)CC1.
What is the InChIKey of methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate?
The InChIKey is CUTRSFWRCLHRRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F3N2O3/c1-19-11(18)2-3-16-4-6-17(7-5-16)8-9-20-10-12(13,14)15/h2-10H2,1H3.
What are the key properties of methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate?
methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate has a molecular weight of 298.31 g/mol, XLogP of 0.75, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[2-(2,2,2-trifluoroethoxy)ethyl]piperazin-1-yl]propanoate is sourced from PubChem (CID 78982312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).