tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

C29H49F6NO6 — CID 158255250

IUPACtert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO4.C13H20F6O2/c1-7-16(5,6)13(18)20-12-8-10-17(11-9-12)14(19)21-15(2,3)4;1-7-9(2,3)8(20)21-10(4,5)11(6,12(14,15)16)13(17,18)19/h12H,7-11H2,1-6H3;7H2,1-6H3
InChIKeyGHEYKEAZYLCKBM-UHFFFAOYSA-N
MW621.70 g/mol
LogP8.24
Rot. Bonds7

About tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate

tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (PubChem CID 158255250) has the molecular formula C29H49F6NO6 and a molecular weight of 621.70 g/mol. Its IUPAC name is tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.

Molecular Properties

Compound Nametert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
PubChem CID158255250
Molecular FormulaC29H49F6NO6
Molecular Weight621.70 g/mol
Exact Mass621.35
IUPAC Nametert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate
SMILESCCC(C)(C)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C16H29NO4.C13H20F6O2/c1-7-16(5,6)13(18)20-12-8-10-17(11-9-12)14(19)21-15(2,3)4;1-7-9(2,3)8(20)21-10(4,5)11(6,12(14,15)16)13(17,18)19/h12H,7-11H2,1-6H3;7H2,1-6H3
InChIKeyGHEYKEAZYLCKBM-UHFFFAOYSA-N
XLogP8.24
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.70
LogP ≤ 58.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate with MolForge

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Launch Full Analysis

Related Compounds

1-tert-Butyl 4-ethyl 4-(trifluoromethyl)piperidine-1,4-dicarboxylate
CID 21054722
2-Methylbutan-2-yl 4-(2,2,4,4,4-pentafluorobutanoyloxy)piperidine-1-carboxylate
CID 58070697
Tert-butyl 4-(2,2-difluoropropanoyloxy)piperidine-1-carboxylate
CID 58571501
4-(2,2,2-Trifluoro-ethyl)-piperidine-1,4-dicarboxylic acid 1-tert-butyl ester 4-ethyl ester
CID 59527747
(1,1,1-Trifluoro-2-methylbutan-2-yl) 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate
CID 70958176
2-Methylbutan-2-yl 4-(2,2-difluorobutanoyloxy)piperidine-1-carboxylate
CID 70958185
1-tert-butyl 4-Ethyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 73977833
1-O-tert-butyl 4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) piperidine-1,4-dicarboxylate
CID 89137928
2-Methylbutan-2-yl 4-(2,2,3,3,4,4,4-heptafluorobutanoyloxy)piperidine-1-carboxylate
CID 89137930
4-O-(1,1,1,3,3,3-hexafluoropropan-2-yl) 1-O-(2-methylbutan-2-yl) piperidine-1,4-dicarboxylate
CID 89137935
2-Methylbutan-2-yl 4-(3,3,3-trifluoro-2-methylpropanoyl)oxypiperidine-1-carboxylate
CID 89457829
[1-[3-Methyl-3-(trifluoromethyl)pentanoyl]piperidin-4-yl] 2,2-dimethylbutanoate
CID 89457851

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The IUPAC name of tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate (CID 158255250) is tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate.
What is the SMILES notation for tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The canonical SMILES for tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC(C)(C)C(C)(C(F)(F)F)C(F)(F)F.CCC(C)(C)C(=O)OC1CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
The InChIKey is GHEYKEAZYLCKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO4.C13H20F6O2/c1-7-16(5,6)13(18)20-12-8-10-17(11-9-12)14(19)21-15(2,3)4;1-7-9(2,3)8(20)21-10(4,5)11(6,12(14,15)16)13(17,18)19/h12H,7-11H2,1-6H3;7H2,1-6H3.
What are the key properties of tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate?
tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate has a molecular weight of 621.70 g/mol, XLogP of 8.24, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2,2-dimethylbutanoyloxy)piperidine-1-carboxylate;[4,4,4-trifluoro-2,3-dimethyl-3-(trifluoromethyl)butan-2-yl] 2,2-dimethylbutanoate is sourced from PubChem (CID 158255250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).