tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

C11H16F5NO3 — CID 129320031

IUPACtert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C11H16F5NO3/c1-8(2,3)20-7(18)17-5-4-9(19,11(14,15)16)10(12,13)6-17/h19H,4-6H2,1-3H3
InChIKeyIXYHNGDUMGISFM-UHFFFAOYSA-N
MW305.24 g/mol
LogP2.56
Rot. Bonds

About tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 129320031) has the molecular formula C11H16F5NO3 and a molecular weight of 305.24 g/mol. Its IUPAC name is tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID129320031
Molecular FormulaC11H16F5NO3
Molecular Weight305.24 g/mol
Exact Mass305.11
IUPAC Nametert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(O)(C(F)(F)F)C(F)(F)C1
InChIInChI=1S/C11H16F5NO3/c1-8(2,3)20-7(18)17-5-4-9(19,11(14,15)16)10(12,13)6-17/h19H,4-6H2,1-3H3
InChIKeyIXYHNGDUMGISFM-UHFFFAOYSA-N
XLogP2.56
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.24
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 3,3-difluoropyrrolidine-1-carboxylate
CID 18542424
tert-butyl (3R)-3-fluoro-3-formylpyrrolidine-1-carboxylate
CID 124562501
tert-butyl (4R)-3,3-difluoro-4-(hydroxymethyl)-4-methylpiperidine-1-carboxylate
CID 97290046
1-O-tert-butyl 4-O-methyl 3,3-difluoro-4-methylpiperidine-1,4-dicarboxylate
CID 84815102
zinc tert-butyl 3-methanidyl-3-methylpyrrolidine-1-carboxylate
CID 162464292
tert-butyl 3-hydroxy-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 71630502
tert-butyl 4-amino-4-(trifluoromethyl)piperidine-1-carboxylate;hydrochloride
CID 91828194
tert-butyl 3-fluoro-3-(fluoromethyl)pyrrolidine-1-carboxylate
CID 171704383
tert-butyl (3S)-3-ethynyl-3-fluoropyrrolidine-1-carboxylate
CID 171934896
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794
tert-butyl 3,4-dihydroxy-3-(2-hydroxypropan-2-yl)piperidine-1-carboxylate
CID 171843084
tert-butyl 3-(aminooxymethyl)-3-hydroxypyrrolidine-1-carboxylate
CID 105490874

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate (CID 129320031) is tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(O)(C(F)(F)F)C(F)(F)C1.
What is the InChIKey of tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is IXYHNGDUMGISFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16F5NO3/c1-8(2,3)20-7(18)17-5-4-9(19,11(14,15)16)10(12,13)6-17/h19H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 305.24 g/mol, XLogP of 2.56, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,3-difluoro-4-hydroxy-4-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 129320031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).