benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate

C21H19BrF5NO5S — CID 169173815

IUPACbenzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C21H19BrF5NO5S/c22-15-8-4-7-14(18(15)24)11-17-19(33-34(30,31)21(25,26)27)16(23)9-10-28(17)20(29)32-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19+/m1/s1
InChIKeyCAKARNOSEMAGQS-LMMKCTJWSA-N
MW572.35 g/mol
LogP5.11
Rot. Bonds6

About benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate

benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate (PubChem CID 169173815) has the molecular formula C21H19BrF5NO5S and a molecular weight of 572.35 g/mol. Its IUPAC name is benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
PubChem CID169173815
Molecular FormulaC21H19BrF5NO5S
Molecular Weight572.35 g/mol
Exact Mass571.01
IUPAC Namebenzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1Cc1cccc(Br)c1F
InChIInChI=1S/C21H19BrF5NO5S/c22-15-8-4-7-14(18(15)24)11-17-19(33-34(30,31)21(25,26)27)16(23)9-10-28(17)20(29)32-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19+/m1/s1
InChIKeyCAKARNOSEMAGQS-LMMKCTJWSA-N
XLogP5.11
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.35
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

benzyl (2R,3S,4R)-3-azido-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoropiperidine-1-carboxylate
CID 169173949
benzyl (2S,3S,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)pyrrolidine-1-carboxylate
CID 154617356
benzyl (3aR,4R,7aS)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 169173887
benzyl (7aR)-4-[(3-bromo-2-fluorophenyl)methyl]-2-oxo-4,6,7,7a-tetrahydro-3aH-[1,3,2]dioxathiolo[4,5-c]pyridine-5-carboxylate
CID 176836378
benzyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]-3-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 170774810
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(trifluoromethylsulfonimidoyl)amino]pyrrolidine-1-carboxylate
CID 177365937
tert-butyl (2S,3S)-3-amino-2-[(3-bromo-2-fluorophenyl)methyl]pyrrolidine-1-carboxylate
CID 137460965
benzyl 2-[(3-chloro-2-fluorophenyl)methyl]-4-fluoro-3-[(2,2,2-trifluoroacetyl)amino]pyrrolidine-1-carboxylate
CID 169083896
benzyl (2S,3R,4S)-2-[(3-chloro-2-fluorophenyl)methyl]-3-(ethylsulfonylamino)-4-fluoropyrrolidine-1-carboxylate
CID 154617141
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl (3E,5R)-2-[(3-bromo-2-fluorophenyl)methyl]-3-hydroxyimino-5-methylpyrrolidine-1-carboxylate
CID 170605450
3-[2-fluoro-6-[2-fluoro-3-[[(2S,3R,4S)-4-fluoro-3-[(1-fluorocyclopropyl)sulfonylamino]-1-phenylmethoxycarbonylpiperidin-2-yl]methyl]phenyl]phenoxy]propanoic acid
CID 169173857

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate (CID 169173815) is benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate is O=C(OCc1ccccc1)N1CC[C@@H](F)[C@H](OS(=O)(=O)C(F)(F)F)[C@H]1Cc1cccc(Br)c1F.
What is the InChIKey of benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
The InChIKey is CAKARNOSEMAGQS-LMMKCTJWSA-N. The full InChI is InChI=1S/C21H19BrF5NO5S/c22-15-8-4-7-14(18(15)24)11-17-19(33-34(30,31)21(25,26)27)16(23)9-10-28(17)20(29)32-12-13-5-2-1-3-6-13/h1-8,16-17,19H,9-12H2/t16-,17-,19+/m1/s1.
What are the key properties of benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate?
benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate has a molecular weight of 572.35 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3R,4R)-2-[(3-bromo-2-fluorophenyl)methyl]-4-fluoro-3-(trifluoromethylsulfonyloxy)piperidine-1-carboxylate is sourced from PubChem (CID 169173815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).