ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

C13H24F3N3O2 — CID 63054024

IUPACethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)C(CCN1CCN(CC(F)(F)F)CC1)NC
InChIInChI=1S/C13H24F3N3O2/c1-3-21-12(20)11(17-2)4-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,3-10H2,1-2H3
InChIKeyCAOOQACXJZJIGK-UHFFFAOYSA-N
MW311.35 g/mol
LogP0.71
Rot. Bonds7

About ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate

ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (PubChem CID 63054024) has the molecular formula C13H24F3N3O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.

Molecular Properties

Compound Nameethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
PubChem CID63054024
Molecular FormulaC13H24F3N3O2
Molecular Weight311.35 g/mol
Exact Mass311.18
IUPAC Nameethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
SMILESCCOC(=O)C(CCN1CCN(CC(F)(F)F)CC1)NC
InChIInChI=1S/C13H24F3N3O2/c1-3-21-12(20)11(17-2)4-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,3-10H2,1-2H3
InChIKeyCAOOQACXJZJIGK-UHFFFAOYSA-N
XLogP0.71
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate
CID 63054192
ethyl 4-(1,1-dioxo-1,4-thiazinan-4-yl)-2-(methylamino)butanoate
CID 63054388
ethyl 4-(4,4-diethylpiperidin-1-yl)-2-(methylamino)butanoate
CID 63159042
2-(propylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054187
ethyl 4-(3-ethyl-4-methylpiperazin-1-yl)-2-(methylamino)butanoate
CID 55216982
ethyl 4-(3-tert-butylpyrrolidin-1-yl)-2-(methylamino)butanoate
CID 113418606
ethyl 2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pentanoate
CID 78964972
ethyl 2-(ethylamino)-4-pyrrolidin-1-ylbutanoate
CID 63029527
ethyl 2-(methylamino)-4-(2-methyl-1,4-oxazepan-4-yl)butanoate
CID 55145486
2-(cyclopropylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoic acid
CID 63054189
ethyl (2S)-2-(methylamino)-5-oxohexanoate
CID 118582584
ethyl 2-(methylamino)-4-(3-morpholin-4-ylpyrrolidin-1-yl)butanoate
CID 63171014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The IUPAC name of ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate (CID 63054024) is ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate.
What is the SMILES notation for ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The canonical SMILES for ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is CCOC(=O)C(CCN1CCN(CC(F)(F)F)CC1)NC.
What is the InChIKey of ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
The InChIKey is CAOOQACXJZJIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24F3N3O2/c1-3-21-12(20)11(17-2)4-5-18-6-8-19(9-7-18)10-13(14,15)16/h11,17H,3-10H2,1-2H3.
What are the key properties of ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate?
ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate has a molecular weight of 311.35 g/mol, XLogP of 0.71, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(methylamino)-4-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]butanoate is sourced from PubChem (CID 63054024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).