benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

C36H39NO5S — CID 101009575

IUPACbenzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESCCS[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H39NO5S/c1-2-43-35-34(41-26-30-19-11-5-12-20-30)33(40-25-29-17-9-4-10-18-29)32(39-24-28-15-7-3-8-16-28)23-37(35)36(38)42-27-31-21-13-6-14-22-31/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34+,35+/m1/s1
InChIKeyPDGMOOJPMHGSDD-WDKGQIBQSA-N
MW597.78 g/mol
LogP7.47
Rot. Bonds13

About benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate

benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (PubChem CID 101009575) has the molecular formula C36H39NO5S and a molecular weight of 597.78 g/mol. Its IUPAC name is benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
PubChem CID101009575
Molecular FormulaC36H39NO5S
Molecular Weight597.78 g/mol
Exact Mass597.25
IUPAC Namebenzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
SMILESCCS[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C36H39NO5S/c1-2-43-35-34(41-26-30-19-11-5-12-20-30)33(40-25-29-17-9-4-10-18-29)32(39-24-28-15-7-3-8-16-28)23-37(35)36(38)42-27-31-21-13-6-14-22-31/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34+,35+/m1/s1
InChIKeyPDGMOOJPMHGSDD-WDKGQIBQSA-N
XLogP7.47
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.78
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S,3R,4R,5R)-2-(hydroxymethyl)-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate
CID 53355865
benzyl (2S,3S,4S,5R)-3,4,5-tris(phenylmethoxy)-2-prop-2-enylpiperidine-1-carboxylate
CID 102144017
benzyl (2S,3S,4S)-3,4-dibutoxy-2-(iodomethyl)pyrrolidine-1-carboxylate
CID 177120737
benzyl (2R,3R)-3-methoxy-2-methylazetidine-1-carboxylate
CID 168975628
benzyl (2S,3R,4R)-2-(chloromethyl)-3,4-bis(phenylmethoxy)piperidine-1-carboxylate
CID 102526085
ethyl 2-methyl-3-phenylmethoxypyrrolidine-1-carboxylate
CID 141321691
benzyl (2R,3R,4S)-2-(fluoromethyl)-3-[(2S,3R,4S,5R,6R)-5-[(2S,3R,4S,5R,6R)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxy-3,4-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy-4-phenylmethoxypyrrolidine-1-carboxylate
CID 87290340
benzyl (2R,3R)-2-methoxy-3-phenylmethoxypiperidine-1-carboxylate
CID 10498412
benzyl (2R,3R,4R,5S,6R)-5,6-dihydroxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)azepane-1-carboxylate
CID 11721325
benzyl (2R)-2-[bis(ethylsulfanyl)methyl]pyrrolidine-1-carboxylate
CID 101064056
benzyl (2R,3S)-3-amino-2-methylazetidine-1-carboxylate
CID 170915415
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate (CID 101009575) is benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is CCS[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
The InChIKey is PDGMOOJPMHGSDD-WDKGQIBQSA-N. The full InChI is InChI=1S/C36H39NO5S/c1-2-43-35-34(41-26-30-19-11-5-12-20-30)33(40-25-29-17-9-4-10-18-29)32(39-24-28-15-7-3-8-16-28)23-37(35)36(38)42-27-31-21-13-6-14-22-31/h3-22,32-35H,2,23-27H2,1H3/t32-,33-,34+,35+/m1/s1.
What are the key properties of benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate?
benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate has a molecular weight of 597.78 g/mol, XLogP of 7.47, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4R,5R)-2-ethylsulfanyl-3,4,5-tris(phenylmethoxy)piperidine-1-carboxylate is sourced from PubChem (CID 101009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).