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

C13H23F3N2O2 — CID 174783365

IUPAC[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-10-9-18(20-11(19)12(2,3)4)8-7-17(10)6-5-13(14,15)16/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyDPPQTBDIGBTBGF-SNVBAGLBSA-N
MW296.33 g/mol
LogP2.45
Rot. Bonds3

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

[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174783365) has the molecular formula C13H23F3N2O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
PubChem CID174783365
Molecular FormulaC13H23F3N2O2
Molecular Weight296.33 g/mol
Exact Mass296.17
IUPAC Name[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate
SMILESC[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CCC(F)(F)F
InChIInChI=1S/C13H23F3N2O2/c1-10-9-18(20-11(19)12(2,3)4)8-7-17(10)6-5-13(14,15)16/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyDPPQTBDIGBTBGF-SNVBAGLBSA-N
XLogP2.45
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-methyl-4-(2,2,2-trifluoroethyl)piperazin-1-yl] 2,2-dimethylpropanoate
CID 174785900
[(3S)-4-(3-aminopropyl)-3-methylpiperazin-1-yl] 2,2-dimethylpropanoate
CID 174567310
[(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
[(3S)-3-sulfanylpiperidin-1-yl] 2,2-dimethylpropanoate
CID 175267538
methyl 4-(2,2-dimethylpropanoyloxy)-1-methylpiperazine-2-carboxylate
CID 174787091
[(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
2-methyl-1-(3,3,3-trifluoropropyl)piperazine
CID 64565894

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate (CID 174783365) is [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate is C[C@@H]1CN(OC(=O)C(C)(C)C)CCN1CCC(F)(F)F.
What is the InChIKey of [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is DPPQTBDIGBTBGF-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H23F3N2O2/c1-10-9-18(20-11(19)12(2,3)4)8-7-17(10)6-5-13(14,15)16/h10H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate?
[(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 296.33 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methyl-4-(3,3,3-trifluoropropyl)piperazin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174783365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).