(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol

C13H19NO4 — CID 163609613

IUPAC(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCC1NC(Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8/h1-5,9-18H,6-7H2/t9?,10?,11-,12+,13+/m0/s1
InChIKeyHETWNZBNKNVRPU-FQLQODGNSA-N
MW253.30 g/mol
LogP-1.36
Rot. Bonds3

About (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol

(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol (PubChem CID 163609613) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol
PubChem CID163609613
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol
SMILESOCC1NC(Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8/h1-5,9-18H,6-7H2/t9?,10?,11-,12+,13+/m0/s1
InChIKeyHETWNZBNKNVRPU-FQLQODGNSA-N
XLogP-1.36
TPSA92.95 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 5-1.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,5R,6R)-2,6-bis(hydroxymethyl)piperidine-3,4,5-triol;(2R,3S,4R,5R,6R)-2-butyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4R,5S,6R)-2-(hydroxymethyl)-6-nonylpiperidine-3,4,5-triol
CID 161473437
(2S,5R)-2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol
CID 59918213
2,5-bis(hydroxymethyl)pyrrolidine-3,4-diol;hydrochloride
CID 73001219
(2R,3R)-2-benzyl-3-methylaziridine
CID 15621251
(2R,3S,4R,5R,6R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol;(2R,3R,4S,5S,6R)-2-(hydroxymethyl)-6-isocyanopiperidine-3,4,5-triol;[(2R,3R,4R,5S,6R)-6-isocyano-5-methyl-3,4-bis(trimethylsilyloxy)piperidin-2-yl]methoxy-trimethylsilane
CID 158505038
(2R,3R,4R,5S,6R)-2-benzyl-6-(hydroxymethyl)oxane-3,4,5-triol
CID 10332525
4,6-dibenzyl-5-hydroxy-1,3-diazinan-2-one
CID 22088981
(2S,3R,4S,5R,6R)-N-ethyl-3,4,5-trihydroxy-6-(hydroxymethyl)-N-(3-phenylpropyl)piperidine-2-carboxamide
CID 90044322
[(2S,3S)-3-benzylpyrrolidin-2-yl]methanol
CID 130754239
(2R,3R,4R,5R)-5-(hydroxymethyl)-4-phenylmethoxy-2-(phenylmethoxymethyl)pyrrolidin-3-ol
CID 46201680
(4-benzylcyclobut-2-yn-1-yl)methylbenzene
CID 140793288
5-benzyl-1,3-thiazolidine-2,4-diol
CID 174441365

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The IUPAC name of (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol (CID 163609613) is (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The canonical SMILES for (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol is OCC1NC(Cc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
The InChIKey is HETWNZBNKNVRPU-FQLQODGNSA-N. The full InChI is InChI=1S/C13H19NO4/c15-7-10-12(17)13(18)11(16)9(14-10)6-8-4-2-1-3-5-8/h1-5,9-18H,6-7H2/t9?,10?,11-,12+,13+/m0/s1.
What are the key properties of (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol?
(3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol has a molecular weight of 253.30 g/mol, XLogP of -1.36, 3 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5R)-2-benzyl-6-(hydroxymethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 163609613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).