2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate

C15H24F3NO4 — CID 123893512

IUPAC2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO4/c1-4-14(2,3)23-13(21)19-9-6-11(7-10-19)22-12(20)5-8-15(16,17)18/h11H,4-10H2,1-3H3
InChIKeyPBIKWAVEQCRZSN-UHFFFAOYSA-N
MW339.35 g/mol
LogP3.66
Rot. Bonds5

About 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate

2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate (PubChem CID 123893512) has the molecular formula C15H24F3NO4 and a molecular weight of 339.35 g/mol. Its IUPAC name is 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Name2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
PubChem CID123893512
Molecular FormulaC15H24F3NO4
Molecular Weight339.35 g/mol
Exact Mass339.17
IUPAC Name2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate
SMILESCCC(C)(C)OC(=O)N1CCC(OC(=O)CCC(F)(F)F)CC1
InChIInChI=1S/C15H24F3NO4/c1-4-14(2,3)23-13(21)19-9-6-11(7-10-19)22-12(20)5-8-15(16,17)18/h11H,4-10H2,1-3H3
InChIKeyPBIKWAVEQCRZSN-UHFFFAOYSA-N
XLogP3.66
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-methylbutan-2-yl 4-(2,2-difluorobutanoyloxy)piperidine-1-carboxylate
CID 70958185
2-methylbutan-2-yl 4-(2,2,4,4,4-pentafluorobutanoyloxy)piperidine-1-carboxylate
CID 58070697
2-methylbutan-2-yl 4-(2-ethylpentanoyloxy)piperidine-1-carboxylate
CID 121355117
2-methylbutan-2-yl 4-(cyclohexanecarbonyloxy)piperidine-1-carboxylate
CID 89451370
CID 155769975
CID 155769975
2-methylbutan-2-yl 4-(2-oxoethyl)piperidine-1-carboxylate
CID 169083447
2-methylbutan-2-yl 4-(2,5-dioxopyrrolidin-1-yl)piperidine-1-carboxylate
CID 135170247
2-methylbutan-2-yl 4-[1-adamantyl(hydroxy)methoxy]piperidine-1-carboxylate
CID 155471145
tert-butyl 4-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetyl]oxypiperidine-1-carboxylate
CID 155783145
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
2-methylbutan-2-yl 2-[2-(3,3,3-trifluoropropylsulfanyl)ethyl]pyrrolidine-1-carboxylate
CID 123205887
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
CID 138967384

Frequently Asked Questions

What is the IUPAC name of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate?
The IUPAC name of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate (CID 123893512) is 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate.
What is the SMILES notation for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate?
The canonical SMILES for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate is CCC(C)(C)OC(=O)N1CCC(OC(=O)CCC(F)(F)F)CC1.
What is the InChIKey of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate?
The InChIKey is PBIKWAVEQCRZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24F3NO4/c1-4-14(2,3)23-13(21)19-9-6-11(7-10-19)22-12(20)5-8-15(16,17)18/h11H,4-10H2,1-3H3.
What are the key properties of 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate?
2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 3.66, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutan-2-yl 4-(4,4,4-trifluorobutanoyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 123893512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).