tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

C20H26F3NO4 — CID 91320906

IUPACtert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26F3NO4/c1-14(25)27-13-19(15-6-5-7-16(12-15)20(21,22)23)8-10-24(11-9-19)17(26)28-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyJNCBLUFEAOBIEF-UHFFFAOYSA-N
MW401.43 g/mol
LogP4.54
Rot. Bonds3

About tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate

tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (PubChem CID 91320906) has the molecular formula C20H26F3NO4 and a molecular weight of 401.43 g/mol. Its IUPAC name is tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
PubChem CID91320906
Molecular FormulaC20H26F3NO4
Molecular Weight401.43 g/mol
Exact Mass401.18
IUPAC Nametert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
SMILESCC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C20H26F3NO4/c1-14(25)27-13-19(15-6-5-7-16(12-15)20(21,22)23)8-10-24(11-9-19)17(26)28-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3
InChIKeyJNCBLUFEAOBIEF-UHFFFAOYSA-N
XLogP4.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-(aminomethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86277729
tert-butyl 4-(3-bromophenyl)-4-(hydroxymethyl)piperidine-1-carboxylate
CID 58993478
tert-butyl 4-[3-[2,4-bis(trifluoromethyl)phenyl]-3-hydroxypropyl]-4-phenylpiperidine-1-carboxylate
CID 139710552
tert-butyl 4,4-bis(acetyloxymethyl)piperidine-1-carboxylate
CID 86719232
tert-butyl 4-amino-4-[[4-(trifluoromethyl)phenyl]methyl]piperidine-1-carboxylate
CID 86276711
tert-butyl 4-(3-chlorophenyl)-4-(cyanomethyl)piperidine-1-carboxylate
CID 11602444
tert-butyl 4-[1-[3-(trifluoromethyl)phenyl]propan-2-yl]piperidine-1-carboxylate
CID 71260737
tert-butyl 4-(3-aminophenyl)-4-hydroxypiperidine-1-carboxylate
CID 66712303
2-chloro-1-[4-methyl-4-[3-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 174485792
tert-butyl 4-formyl-4-[4-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 139270563
tert-butyl 4-(2-amino-2-oxoethyl)-4-phenylpiperidine-1-carboxylate;toluene
CID 143255426
tert-butyl (3S,4R)-3-amino-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate
CID 39872224

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate (CID 91320906) is tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is CC(=O)OCC1(c2cccc(C(F)(F)F)c2)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
The InChIKey is JNCBLUFEAOBIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F3NO4/c1-14(25)27-13-19(15-6-5-7-16(12-15)20(21,22)23)8-10-24(11-9-19)17(26)28-18(2,3)4/h5-7,12H,8-11,13H2,1-4H3.
What are the key properties of tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate?
tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate has a molecular weight of 401.43 g/mol, XLogP of 4.54, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(acetyloxymethyl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 91320906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).