tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate

C11H15F4NO3 — CID 135241339

IUPACtert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@](F)(C(F)(F)F)C1
InChIInChI=1S/C11H15F4NO3/c1-9(2,3)19-8(18)16-5-4-7(17)10(12,6-16)11(13,14)15/h4-6H2,1-3H3/t10-/m0/s1
InChIKeyBZWJHESUXZRMCQ-JTQLQIEISA-N
MW285.24 g/mol
LogP2.47
Rot. Bonds

About tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 135241339) has the molecular formula C11H15F4NO3 and a molecular weight of 285.24 g/mol. Its IUPAC name is tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID135241339
Molecular FormulaC11H15F4NO3
Molecular Weight285.24 g/mol
Exact Mass285.10
IUPAC Nametert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(=O)[C@](F)(C(F)(F)F)C1
InChIInChI=1S/C11H15F4NO3/c1-9(2,3)19-8(18)16-5-4-7(17)10(12,6-16)11(13,14)15/h4-6H2,1-3H3/t10-/m0/s1
InChIKeyBZWJHESUXZRMCQ-JTQLQIEISA-N
XLogP2.47
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (3R)-3-fluoro-3-methyl-4-oxopiperidine-1-carboxylate
CID 175821609
tert-butyl (3S)-3-ethyl-3-fluoro-4-oxopiperidine-1-carboxylate
CID 156538156
tert-butyl 4,4-dimethyl-5-oxoazepane-1-carboxylate
CID 118230377
tert-butyl 10-oxo-2,7-diazaspiro[4.5]decane-7-carboxylate
CID 74788415
tert-butyl 4-oxopiperidine-1-carboxylate;methane
CID 156835039
1-O-tert-butyl 3-O-ethyl (3R)-3-ethyl-4-oxopiperidine-1,3-dicarboxylate
CID 129380086
tert-butyl 3,3-dimethyl-4-methylidenepiperidine-1-carboxylate
CID 10632966
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
CID 129320031
tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
1-O-tert-butyl 3-O-methyl (3R)-4-oxo-3-(3-oxobutyl)piperidine-1,3-dicarboxylate
CID 92982971
tert-butyl 8-oxo-5-oxa-2-azaspiro[3.4]octane-2-carboxylate
CID 99114871
tert-butyl 2,3a-dimethyl-3-oxo-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxylate
CID 57236581

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate (CID 135241339) is tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(=O)[C@](F)(C(F)(F)F)C1.
What is the InChIKey of tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is BZWJHESUXZRMCQ-JTQLQIEISA-N. The full InChI is InChI=1S/C11H15F4NO3/c1-9(2,3)19-8(18)16-5-4-7(17)10(12,6-16)11(13,14)15/h4-6H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 285.24 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-fluoro-4-oxo-3-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 135241339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).