[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate

C12H21F3N2O2 — CID 174785900

IUPAC[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-9-7-17(19-10(18)11(2,3)4)6-5-16(9)8-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyYNPPGFVFHMVNIA-SECBINFHSA-N
MW282.31 g/mol
LogP2.06
Rot. Bonds2

About [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate

[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174785900) has the molecular formula C12H21F3N2O2 and a molecular weight of 282.31 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174785900
Molecular FormulaC12H21F3N2O2
Molecular Weight282.31 g/mol
Exact Mass282.16
IUPAC Name[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CC(F)(F)F
InChIInChI=1S/C12H21F3N2O2/c1-9-7-17(19-10(18)11(2,3)4)6-5-16(9)8-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1
InChIKeyYNPPGFVFHMVNIA-SECBINFHSA-N
XLogP2.06
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174783365
[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174567310
3-methyl-4-(2,2,2-trifluoroethyl)piperazine-1-carboxylic acid
CID 174236619
[(3R)-3-fluoropyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174512176
[(3S)-3-methyl-4-(2-methylpropanoyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785836
[(3S)-3-sulfanylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174754591
[(3R)-3-(fluoromethyl)pyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174835809
(3-bromoazetidin-1-yl) 2,2-dimethylpropanoate
CID 174717988
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
[(3S)-3-acetylpyrrolidin-1-yl] 2,2-dimethylpropanoate
CID 174712806
[4-(3,3-difluoroazetidin-1-yl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174732113
[4-(iodomethyl)piperidin-1-yl] 2,2-dimethylpropanoate
CID 174751295

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174785900) is [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate is C[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CC(F)(F)F.
What is the InChIKey of [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is YNPPGFVFHMVNIA-SECBINFHSA-N. The full InChI is InChI=1S/C12H21F3N2O2/c1-9-7-17(19-10(18)11(2,3)4)6-5-16(9)8-12(13,14)15/h9H,5-8H2,1-4H3/t9-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 282.31 g/mol, XLogP of 2.06, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174785900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).