tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate

C11H19F2NO3 — CID 167458306

IUPACtert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](O)C1(F)F
InChIInChI=1S/C11H19F2NO3/c1-7-5-14(6-8(15)11(7,12)13)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyPJIORHIJKVRHIX-JGVFFNPUSA-N
MW251.27 g/mol
LogP1.87
Rot. Bonds

About tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate

tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate (PubChem CID 167458306) has the molecular formula C11H19F2NO3 and a molecular weight of 251.27 g/mol. Its IUPAC name is tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
PubChem CID167458306
Molecular FormulaC11H19F2NO3
Molecular Weight251.27 g/mol
Exact Mass251.13
IUPAC Nametert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate
SMILESC[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](O)C1(F)F
InChIInChI=1S/C11H19F2NO3/c1-7-5-14(6-8(15)11(7,12)13)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyPJIORHIJKVRHIX-JGVFFNPUSA-N
XLogP1.87
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.27
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl 4-hydroxy-3,4,5-trimethylpiperidine-1-carboxylate
CID 162451549
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
(1S,5S)-3-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-6-carboxylic acid
CID 124643598
tert-butyl (3S,4S)-3-amino-4-methyl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 124634412
tert-butyl (4S)-4-hydroxy-3,3-dimethylpyrrolidine-1-carboxylate
CID 118369273
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
(3S,4S)-4-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 96896254
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl 3-hydroxy-3,4-dimethylpyrrolidine-1-carboxylate
CID 130792843
tert-butyl 3-(difluoromethyl)-4-hydroxy-3-methylpyrrolidine-1-carboxylate
CID 156563341
tert-butyl (3R)-3-fluoro-3-(hydroxymethyl)-4-methylpyrrolidine-1-carboxylate
CID 138112305

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate (CID 167458306) is tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate is C[C@H]1CN(C(=O)OC(C)(C)C)C[C@@H](O)C1(F)F.
What is the InChIKey of tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate?
The InChIKey is PJIORHIJKVRHIX-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H19F2NO3/c1-7-5-14(6-8(15)11(7,12)13)9(16)17-10(2,3)4/h7-8,15H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate?
tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate has a molecular weight of 251.27 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,5S)-4,4-difluoro-3-hydroxy-5-methylpiperidine-1-carboxylate is sourced from PubChem (CID 167458306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).