butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

C14H23F3N2O4 — CID 170321779

IUPACbutyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(=O)OCC)C(C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O4/c1-3-5-8-23-13(21)19-7-6-18(10-12(20)22-4-2)11(9-19)14(15,16)17/h11H,3-10H2,1-2H3
InChIKeyQAUXGUCWAWGUTG-UHFFFAOYSA-N
MW340.34 g/mol
LogP2.03
Rot. Bonds6

About butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate

butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (PubChem CID 170321779) has the molecular formula C14H23F3N2O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
PubChem CID170321779
Molecular FormulaC14H23F3N2O4
Molecular Weight340.34 g/mol
Exact Mass340.16
IUPAC Namebutyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate
SMILESCCCCOC(=O)N1CCN(CC(=O)OCC)C(C(F)(F)F)C1
InChIInChI=1S/C14H23F3N2O4/c1-3-5-8-23-13(21)19-7-6-18(10-12(20)22-4-2)11(9-19)14(15,16)17/h11H,3-10H2,1-2H3
InChIKeyQAUXGUCWAWGUTG-UHFFFAOYSA-N
XLogP2.03
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

butyl aziridine-1-carboxylate
CID 12641
butyl 4-(2-ethoxy-2-oxoethyl)piperidine-1-carboxylate
CID 70848391
butyl 2-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]acetate
CID 86869708
butyl 3-aminoazetidine-1-carboxylate
CID 68600726
butyl 3-(methylamino)piperidine-1-carboxylate
CID 175723002
butyl 3-ethynylazetidine-1-carboxylate
CID 155738095
butyl 4-(2-methoxyacetyl)piperazine-1-carboxylate
CID 108569961
butyl (3S,5R)-3-fluoro-5-hydroxypiperidine-1-carboxylate
CID 175776424
butyl 3-(2,2,2-trifluoroethyl)-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 175970553
butyl 3-(hydroxymethyl)azetidine-1-carboxylate
CID 69261484
butyl 3-(3,3-difluoroazetidin-1-yl)piperidine-1-carboxylate
CID 175978607
butyl 3-(ethylamino)pyrrolidine-1-carboxylate
CID 69158445

Frequently Asked Questions

What is the IUPAC name of butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The IUPAC name of butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate (CID 170321779) is butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate.
What is the SMILES notation for butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The canonical SMILES for butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is CCCCOC(=O)N1CCN(CC(=O)OCC)C(C(F)(F)F)C1.
What is the InChIKey of butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
The InChIKey is QAUXGUCWAWGUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23F3N2O4/c1-3-5-8-23-13(21)19-7-6-18(10-12(20)22-4-2)11(9-19)14(15,16)17/h11H,3-10H2,1-2H3.
What are the key properties of butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate?
butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate has a molecular weight of 340.34 g/mol, XLogP of 2.03, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-(2-ethoxy-2-oxoethyl)-3-(trifluoromethyl)piperazine-1-carboxylate is sourced from PubChem (CID 170321779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).