tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate

C18H21F4NO3 — CID 118338011

IUPACtert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(F)CC(F)(F)[C@@]1(C)c1ccccc1F
InChIInChI=1S/C18H21F4NO3/c1-15(2,3)26-14(25)23-13(24)16(4,20)10-18(21,22)17(23,5)11-8-6-7-9-12(11)19/h6-9H,10H2,1-5H3/t16?,17-/m1/s1
InChIKeyPVAUTPOZBFYJRO-ZYMOGRSISA-N
MW375.36 g/mol
LogP4.57
Rot. Bonds1

About tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate

tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate (PubChem CID 118338011) has the molecular formula C18H21F4NO3 and a molecular weight of 375.36 g/mol. Its IUPAC name is tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate
PubChem CID118338011
Molecular FormulaC18H21F4NO3
Molecular Weight375.36 g/mol
Exact Mass375.15
IUPAC Nametert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)C(C)(F)CC(F)(F)[C@@]1(C)c1ccccc1F
InChIInChI=1S/C18H21F4NO3/c1-15(2,3)26-14(25)23-13(24)16(4,20)10-18(21,22)17(23,5)11-8-6-7-9-12(11)19/h6-9H,10H2,1-5H3/t16?,17-/m1/s1
InChIKeyPVAUTPOZBFYJRO-ZYMOGRSISA-N
XLogP4.57
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.36
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-fluoro-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 67059992
4-(2-fluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carboxylic acid
CID 45074519
(2R,3R,5S)-3,5-difluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylic acid
CID 121334923
tert-butyl 4-ethyl-4-(2-fluorophenyl)azepane-1-carboxylate
CID 123459614
tert-butyl 4-(2-amino-2-oxoethyl)-4-(2-fluorophenyl)piperidine-1-carboxylate
CID 71623364
tert-butyl 3-(2,3-difluorophenyl)-3-hydroxy-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 171958536
tert-butyl 2-oxospiro[indole-3,4'-piperidine]-1-carboxylate
CID 69184428
tert-butyl 7-(2-fluorophenyl)-7-isocyano-3-azabicyclo[4.1.0]heptane-3-carboxylate
CID 171410259
tert-butyl 4-[1,5-bis(2-fluorophenyl)-4-[4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-3-oxopentan-2-yl]-4-methylpiperidine-1-carboxylate
CID 174479489
tert-butyl 4-(2,6-difluorophenyl)-2,2-dimethyl-5-oxopiperazine-1-carboxylate
CID 66645678
tert-butyl (4R)-4-[(S)-(2-fluorophenyl)-hydroxymethyl]-2,2-dimethylazetidine-1-carboxylate
CID 155694899
tert-butyl 4-(2-fluorophenyl)sulfanylpiperidine-1-carboxylate
CID 118159157

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate (CID 118338011) is tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate is CC(C)(C)OC(=O)N1C(=O)C(C)(F)CC(F)(F)[C@@]1(C)c1ccccc1F.
What is the InChIKey of tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate?
The InChIKey is PVAUTPOZBFYJRO-ZYMOGRSISA-N. The full InChI is InChI=1S/C18H21F4NO3/c1-15(2,3)26-14(25)23-13(24)16(4,20)10-18(21,22)17(23,5)11-8-6-7-9-12(11)19/h6-9H,10H2,1-5H3/t16?,17-/m1/s1.
What are the key properties of tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate?
tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate has a molecular weight of 375.36 g/mol, XLogP of 4.57, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-3,3,5-trifluoro-2-(2-fluorophenyl)-2,5-dimethyl-6-oxopiperidine-1-carboxylate is sourced from PubChem (CID 118338011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).