tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate

C19H26F3NO6S — CID 126676944

IUPACtert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
SMILESC[C@@H]1[C@@H](CO)[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO6S/c1-12-16(11-24)15(8-9-23(12)17(25)28-18(2,3)4)13-6-5-7-14(10-13)29-30(26,27)19(20,21)22/h5-7,10,12,15-16,24H,8-9,11H2,1-4H3/t12-,15+,16-/m1/s1
InChIKeyCQMVYGCNFDVODG-UHOFOFEASA-N
MW453.48 g/mol
LogP3.64
Rot. Bonds4

About tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate

tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate (PubChem CID 126676944) has the molecular formula C19H26F3NO6S and a molecular weight of 453.48 g/mol. Its IUPAC name is tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
PubChem CID126676944
Molecular FormulaC19H26F3NO6S
Molecular Weight453.48 g/mol
Exact Mass453.14
IUPAC Nametert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate
SMILESC[C@@H]1[C@@H](CO)[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H26F3NO6S/c1-12-16(11-24)15(8-9-23(12)17(25)28-18(2,3)4)13-6-5-7-14(10-13)29-30(26,27)19(20,21)22/h5-7,10,12,15-16,24H,8-9,11H2,1-4H3/t12-,15+,16-/m1/s1
InChIKeyCQMVYGCNFDVODG-UHOFOFEASA-N
XLogP3.64
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2R,3S,4R)-3-(acetyloxymethyl)-4-[3-(2-methoxyethoxy)phenyl]-2-methylpiperidine-1-carboxylate
CID 170266741
tert-butyl 3-methyl-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 126517039
tert-butyl (2R,3S)-3-[dimethylsulfamoyl-[(4-methoxyphenyl)methyl]amino]-2-[[4-[3-(trifluoromethylsulfonyloxy)phenyl]cyclohexyl]oxymethyl]pyrrolidine-1-carboxylate
CID 163370181
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl (3S)-2-(3-fluorophenyl)-3-methylpyrrolidine-1-carboxylate
CID 66684612
tert-butyl 2-(3-methoxyphenyl)pyrrolidine-1-carboxylate
CID 15189984
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
tert-butyl (1S)-1-(4-fluorophenyl)-7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 155742137
tert-butyl (2R,3S)-4-(3-fluorophenyl)sulfonyl-2,3-dimethylpiperazine-1-carboxylate
CID 97336872
tert-butyl 2-(phenoxymethyl)azetidine-1-carboxylate
CID 57454928
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate (CID 126676944) is tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate is C[C@@H]1[C@@H](CO)[C@H](c2cccc(OS(=O)(=O)C(F)(F)F)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate?
The InChIKey is CQMVYGCNFDVODG-UHOFOFEASA-N. The full InChI is InChI=1S/C19H26F3NO6S/c1-12-16(11-24)15(8-9-23(12)17(25)28-18(2,3)4)13-6-5-7-14(10-13)29-30(26,27)19(20,21)22/h5-7,10,12,15-16,24H,8-9,11H2,1-4H3/t12-,15+,16-/m1/s1.
What are the key properties of tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate?
tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate has a molecular weight of 453.48 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S,4R)-3-(hydroxymethyl)-2-methyl-4-[3-(trifluoromethylsulfonyloxy)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 126676944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).