tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

C20H28F3NO6S — CID 130271598

IUPACtert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO6S/c1-18(2,3)30-17(25)24-11-10-16(14-6-8-15(28-5)9-7-14)19(4,12-24)13-29-31(26,27)20(21,22)23/h6-9,16H,10-13H2,1-5H3/t16-,19+/m0/s1
InChIKeyQVCMPVVCPZFYSW-QFBILLFUSA-N
MW467.51 g/mol
LogP4.29
Rot. Bonds5

About tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate

tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (PubChem CID 130271598) has the molecular formula C20H28F3NO6S and a molecular weight of 467.51 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
PubChem CID130271598
Molecular FormulaC20H28F3NO6S
Molecular Weight467.51 g/mol
Exact Mass467.16
IUPAC Nametert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate
SMILESCOc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)COS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C20H28F3NO6S/c1-18(2,3)30-17(25)24-11-10-16(14-6-8-15(28-5)9-7-14)19(4,12-24)13-29-31(26,27)20(21,22)23/h6-9,16H,10-13H2,1-5H3/t16-,19+/m0/s1
InChIKeyQVCMPVVCPZFYSW-QFBILLFUSA-N
XLogP4.29
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.51
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (4R,5S)-4-(hydroxymethyl)-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 153406776
(3S,4R)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-3-carboxylic acid
CID 67333470
tert-butyl 3,3-difluoro-4-[4-[3-[(4-methoxyphenyl)methyl]-2,4-dioxo-1,3-diazinan-1-yl]phenyl]piperidine-1-carboxylate
CID 170737547
tert-butyl (3S,4R)-3-amino-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 39872159
tert-butyl 3-ethyl-4-(4-methoxyphenyl)-3-methyl-2,6-dihydropyridine-1-carboxylate;tert-butyl (3R,4S)-3-ethyl-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-oxopiperidine-1-carboxylate;tert-butyl 3-ethyl-3-methyl-4-(trifluoromethylsulfonyloxy)-2,6-dihydropyridine-1-carboxylate;tert-butyl 3-ethyl-4-oxopiperidine-1-carboxylate;tert-butyl (3R,4S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-3-methylpiperidine-1-carboxylate;pentakis(carbon dioxide)
CID 157346533
tert-butyl (4R)-4-(4-methoxyphenyl)-3-oxopiperidine-1-carboxylate
CID 95566612
tert-butyl 4-formyl-5-(4-methoxyphenyl)azepane-1-carboxylate
CID 175460460
tert-butyl (4R)-3-(methoxymethyl)-4-(4-methoxyphenyl)piperidine-1-carboxylate
CID 145270473
tert-butyl 4-hydroxy-3-(hydroxymethyl)-3-methylpiperidine-1-carboxylate
CID 118798712
tert-butyl 7-(4-methoxyphenyl)-1,1-dioxo-1,4-thiazepane-4-carboxylate
CID 22276436
4-(4-chlorophenyl)-3-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carboxylic acid
CID 22228454
tert-butyl 2-(4-methoxyphenyl)-7-azaspiro[3.5]nonane-7-carboxylate
CID 163836171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate (CID 130271598) is tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is COc1ccc([C@@H]2CCN(C(=O)OC(C)(C)C)C[C@]2(C)COS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
The InChIKey is QVCMPVVCPZFYSW-QFBILLFUSA-N. The full InChI is InChI=1S/C20H28F3NO6S/c1-18(2,3)30-17(25)24-11-10-16(14-6-8-15(28-5)9-7-14)19(4,12-24)13-29-31(26,27)20(21,22)23/h6-9,16H,10-13H2,1-5H3/t16-,19+/m0/s1.
What are the key properties of tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate?
tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate has a molecular weight of 467.51 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-(4-methoxyphenyl)-3-methyl-3-(trifluoromethylsulfonyloxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 130271598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).