benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate

C25H31NO5S — CID 101049387

IUPACbenzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](O)[C@@H](Sc2ccccc2)[C@H](C(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO5S/c1-17(2)23-24(32-20-12-8-5-9-13-20)21(27)14-19(15-22(28)30-3)26(23)25(29)31-16-18-10-6-4-7-11-18/h4-13,17,19,21,23-24,27H,14-16H2,1-3H3/t19-,21-,23-,24+/m0/s1
InChIKeyKBSKPKSGHLOIPF-RXOYHEDQSA-N
MW457.59 g/mol
LogP4.51
Rot. Bonds7

About benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate

benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate (PubChem CID 101049387) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate
PubChem CID101049387
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Namebenzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate
SMILESCOC(=O)C[C@@H]1C[C@H](O)[C@@H](Sc2ccccc2)[C@H](C(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C25H31NO5S/c1-17(2)23-24(32-20-12-8-5-9-13-20)21(27)14-19(15-22(28)30-3)26(23)25(29)31-16-18-10-6-4-7-11-18/h4-13,17,19,21,23-24,27H,14-16H2,1-3H3/t19-,21-,23-,24+/m0/s1
InChIKeyKBSKPKSGHLOIPF-RXOYHEDQSA-N
XLogP4.51
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

benzyl (2S,3S,5R)-3-hydroxy-2,5-dimethylpyrrolidine-1-carboxylate
CID 59273085
benzyl (2S,5S)-2-(4,5-dioxoheptyl)-5-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 102048859
benzyl 3-hydroxy-2-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 85341259
benzyl (2S,3S,5S,6R)-2-(2-methoxy-2-oxoethyl)-3-(2-methylpropyl)-5,6-diphenylmorpholine-4-carboxylate
CID 10983932
1-O-benzyl 2-O-methyl (2R,5R)-5-carbamoylpyrrolidine-1,2-dicarboxylate
CID 57408271
benzyl (4S)-5-hydroxy-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 11737177
benzyl (4S)-2-methyl-4-propan-2-yl-1,3-oxazolidine-3-carboxylate
CID 138980716
benzyl (3S)-3-(2-methoxy-2-oxoethyl)pyrrolidine-1-carboxylate
CID 58834378
benzyl (2S,3S)-3-hydroxy-4-methyl-2-propan-2-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 102455891
3-hydroxy-5-methyl-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 155894007
benzyl (2R,6S)-4,4-difluoro-2,6-dimethylpiperidine-1-carboxylate
CID 175946154
1-O-benzyl 2-O-methyl (2S,5R)-5-(hydroxymethyl)pyrrolidine-1,2-dicarboxylate
CID 15382863

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate?
The IUPAC name of benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate (CID 101049387) is benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate?
The canonical SMILES for benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate is COC(=O)C[C@@H]1C[C@H](O)[C@@H](Sc2ccccc2)[C@H](C(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate?
The InChIKey is KBSKPKSGHLOIPF-RXOYHEDQSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-17(2)23-24(32-20-12-8-5-9-13-20)21(27)14-19(15-22(28)30-3)26(23)25(29)31-16-18-10-6-4-7-11-18/h4-13,17,19,21,23-24,27H,14-16H2,1-3H3/t19-,21-,23-,24+/m0/s1.
What are the key properties of benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate?
benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S,4S,6S)-4-hydroxy-6-(2-methoxy-2-oxoethyl)-3-phenylsulfanyl-2-propan-2-ylpiperidine-1-carboxylate is sourced from PubChem (CID 101049387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).