benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate

C23H27F3N4O3 — CID 174238464

IUPACbenzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN([C@@H]2C[C@@H]3CCN(C2)C3c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)22-27-20(33-28-22)19-17-8-11-30(19)13-18(12-17)29-9-6-16(7-10-29)21(31)32-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2/t17-,18+,19?/m0/s1
InChIKeyOJIFLTOUOKTCKW-PAMZHZACSA-N
MW464.49 g/mol
LogP3.68
Rot. Bonds5

About benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate

benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate (PubChem CID 174238464) has the molecular formula C23H27F3N4O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Namebenzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate
PubChem CID174238464
Molecular FormulaC23H27F3N4O3
Molecular Weight464.49 g/mol
Exact Mass464.20
IUPAC Namebenzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate
SMILESO=C(OCc1ccccc1)C1CCN([C@@H]2C[C@@H]3CCN(C2)C3c2nc(C(F)(F)F)no2)CC1
InChIInChI=1S/C23H27F3N4O3/c24-23(25,26)22-27-20(33-28-22)19-17-8-11-30(19)13-18(12-17)29-9-6-16(7-10-29)21(31)32-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2/t17-,18+,19?/m0/s1
InChIKeyOJIFLTOUOKTCKW-PAMZHZACSA-N
XLogP3.68
TPSA71.70 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

benzyl 1-(2,2,2-trifluoroacetyl)oxypiperidine-4-carboxylate
CID 146597094
benzyl 1-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate;hydrochloride
CID 175782213
benzyl 1-cyanopiperidine-4-carboxylate
CID 156541326
dibenzyl cyclopentane-1,3-dicarboxylate
CID 90178451
benzyl 1-(3,3-diphenylpropyl)piperidine-4-carboxylate
CID 25223025
benzyl 1-propanoylpiperidine-4-carboxylate
CID 59047382
benzyl (3S)-1-acetylpyrrolidine-3-carboxylate
CID 157025963
[3-(trifluoromethyl)phenyl]methyl 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 55320533
benzyl 1-diphenoxyphosphanylpiperidine-4-carboxylate
CID 163210413
benzyl 2-(2-hydroxypropan-2-yl)-1-methylpiperidine-4-carboxylate
CID 174994192
1-[(1S,5R)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-8-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxamide;hydrate;hydrochloride
CID 175782206
dibenzyl (3S,4S)-1-cyclopentylpyrrolidine-3,4-dicarboxylate
CID 164643868

Frequently Asked Questions

What is the IUPAC name of benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate?
The IUPAC name of benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate (CID 174238464) is benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate.
What is the SMILES notation for benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate?
The canonical SMILES for benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate is O=C(OCc1ccccc1)C1CCN([C@@H]2C[C@@H]3CCN(C2)C3c2nc(C(F)(F)F)no2)CC1.
What is the InChIKey of benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate?
The InChIKey is OJIFLTOUOKTCKW-PAMZHZACSA-N. The full InChI is InChI=1S/C23H27F3N4O3/c24-23(25,26)22-27-20(33-28-22)19-17-8-11-30(19)13-18(12-17)29-9-6-16(7-10-29)21(31)32-14-15-4-2-1-3-5-15/h1-5,16-19H,6-14H2/t17-,18+,19?/m0/s1.
What are the key properties of benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate?
benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate has a molecular weight of 464.49 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-[(3R,5S)-8-[3-(trifluoromethyl)-1,2,4-oxadiazol-5-yl]-1-azabicyclo[3.2.1]octan-3-yl]piperidine-4-carboxylate is sourced from PubChem (CID 174238464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).