1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate

C21H25F4NO5 — CID 118662251

IUPAC1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1C(=O)OCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4NO5/c1-12-10-26(19(29)31-20(2,3)4)8-7-14(12)18(28)30-11-17(27)13-5-6-16(22)15(9-13)21(23,24)25/h5-6,9,12,14H,7-8,10-11H2,1-4H3
InChIKeyDHBVZKPTIMUSON-UHFFFAOYSA-N
MW447.43 g/mol
LogP4.46
Rot. Bonds4

About 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate (PubChem CID 118662251) has the molecular formula C21H25F4NO5 and a molecular weight of 447.43 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
PubChem CID118662251
Molecular FormulaC21H25F4NO5
Molecular Weight447.43 g/mol
Exact Mass447.17
IUPAC Name1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CCC1C(=O)OCC(=O)c1ccc(F)c(C(F)(F)F)c1
InChIInChI=1S/C21H25F4NO5/c1-12-10-26(19(29)31-20(2,3)4)8-7-14(12)18(28)30-11-17(27)13-5-6-16(22)15(9-13)21(23,24)25/h5-6,9,12,14H,7-8,10-11H2,1-4H3
InChIKeyDHBVZKPTIMUSON-UHFFFAOYSA-N
XLogP4.46
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.43
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate with MolForge

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Related Compounds

tert-butyl (3S,4S)-4-[4-fluoro-3-(trifluoromethyl)phenyl]-3-hydroxypiperidine-1-carboxylate
CID 95566722
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-[[4-fluoro-3-(trifluoromethyl)benzoyl]-methylamino]piperidine-1-carboxylate
CID 91390539
(3S,4S)-1-[4-fluoro-3-(trifluoromethyl)benzoyl]-4-methylpyrrolidine-3-carboxamide
CID 128984209
1-O-tert-butyl 4-O-[2-oxo-2-(4-phenylphenyl)ethyl] piperidine-1,4-dicarboxylate
CID 8923898
1-O-tert-butyl 4-O-ethyl (3S,4R)-3-[4-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]piperidine-1,4-dicarboxylate
CID 170286654
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
1-O-tert-butyl 4-O-[2-(4-fluoro-3-methylphenyl)-2-oxoethyl] 4-hydroxypiperidine-1,4-dicarboxylate
CID 90425575
N-ethyl-4-fluoro-N-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]-3-(trifluoromethyl)benzeneamine oxide
CID 89442664
1-O-tert-butyl 2-O-[2-(3-fluoro-4-methoxyphenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 11908691
3-(2,4-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 59830093
tert-butyl 4-[1-[2-(dimethylamino)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidine-1-carboxylate
CID 67264844
(3R,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)piperidine-4-carboxylic acid
CID 124669202

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate (CID 118662251) is 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate is CC1CN(C(=O)OC(C)(C)C)CCC1C(=O)OCC(=O)c1ccc(F)c(C(F)(F)F)c1.
What is the InChIKey of 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate?
The InChIKey is DHBVZKPTIMUSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4NO5/c1-12-10-26(19(29)31-20(2,3)4)8-7-14(12)18(28)30-11-17(27)13-5-6-16(22)15(9-13)21(23,24)25/h5-6,9,12,14H,7-8,10-11H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate has a molecular weight of 447.43 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-[2-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxoethyl] 3-methylpiperidine-1,4-dicarboxylate is sourced from PubChem (CID 118662251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).