[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate

C22H26N2O6 — CID 118459832

IUPAC[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
SMILESCNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-23-21(28)17-20(30-22(29)15-10-6-3-7-11-15)19(27)18(26)16(13-25)24(17)12-14-8-4-2-5-9-14/h2-11,16-20,25-27H,12-13H2,1H3,(H,23,28)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyUMLFLFNLWNCKAV-UJMXGEILSA-N
MW414.46 g/mol
LogP-0.07
Rot. Bonds6

About [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate

[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate (PubChem CID 118459832) has the molecular formula C22H26N2O6 and a molecular weight of 414.46 g/mol. Its IUPAC name is [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate.

Molecular Properties

Compound Name[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
PubChem CID118459832
Molecular FormulaC22H26N2O6
Molecular Weight414.46 g/mol
Exact Mass414.18
IUPAC Name[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate
SMILESCNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C22H26N2O6/c1-23-21(28)17-20(30-22(29)15-10-6-3-7-11-15)19(27)18(26)16(13-25)24(17)12-14-8-4-2-5-9-14/h2-11,16-20,25-27H,12-13H2,1H3,(H,23,28)/t16-,17+,18-,19+,20-/m1/s1
InChIKeyUMLFLFNLWNCKAV-UJMXGEILSA-N
XLogP-0.07
TPSA119.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.46
LogP ≤ 5-0.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

[(3aR,4S,6R,7R,7aR)-5-benzyl-2,2,6-trimethyl-4-(methylcarbamoyl)-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridin-7-yl] benzoate
CID 118461036
1-benzyl-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 67340937
[(2S,3S,5S)-1-benzyl-5-methyl-2-(methylcarbamoyl)piperidin-3-yl] benzoate
CID 118459842
tert-butyl (2S,3S,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidine-2-carboxylate
CID 71484387
[(2S,3R,5S,6R)-2,4,6-trihydroxy-3,5-bis(phenylmethoxy)cyclohexyl] benzoate
CID 71612996
[(2S,3S,5S,6R)-3,4,5-trihydroxy-2,6-bis(phenylmethoxy)cyclohexyl] benzoate
CID 10863559
[(1R,2S,3R,4S,5S,6R)-2-benzoyloxy-3,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 11090365
[(1R,3S,4R,6S)-3-benzoyloxy-2,4,5,6-tetrahydroxycyclohexyl] benzoate
CID 10862027
[(1R,2S,3R,4S,5S,6S)-3,4-dibenzoyloxy-2,5,6-trihydroxycyclohexyl] benzoate
CID 10863923
(3aR,4S,6S,7R,7aS)-5-benzyl-6-(fluoromethyl)-7-hydroxy-N,2,2-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyridine-4-carboxamide
CID 90064715
[(3S,4S,5S,6R)-2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl] benzoate
CID 175960812
2-[(2R,3R,4R,5S)-1-benzyl-5-(fluoromethyl)-3,4-dihydroxypyrrolidin-2-yl]-N-methylacetamide
CID 90059695

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The IUPAC name of [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate (CID 118459832) is [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate.
What is the SMILES notation for [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The canonical SMILES for [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate is CNC(=O)[C@@H]1[C@@H](OC(=O)c2ccccc2)[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
The InChIKey is UMLFLFNLWNCKAV-UJMXGEILSA-N. The full InChI is InChI=1S/C22H26N2O6/c1-23-21(28)17-20(30-22(29)15-10-6-3-7-11-15)19(27)18(26)16(13-25)24(17)12-14-8-4-2-5-9-14/h2-11,16-20,25-27H,12-13H2,1H3,(H,23,28)/t16-,17+,18-,19+,20-/m1/s1.
What are the key properties of [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate?
[(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate has a molecular weight of 414.46 g/mol, XLogP of -0.07, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4S,5R,6R)-1-benzyl-4,5-dihydroxy-6-(hydroxymethyl)-2-(methylcarbamoyl)piperidin-3-yl] benzoate is sourced from PubChem (CID 118459832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).