(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol

C14H21NO4 — CID 91078389

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol
SMILESCC(c1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H21NO4/c1-9(10-5-3-2-4-6-10)15-7-12(17)14(19)13(18)11(15)8-16/h2-6,9,11-14,16-19H,7-8H2,1H3/t9?,11-,12-,13+,14+/m0/s1
InChIKeyRZHKMKRCIFFYID-RJOSKYRESA-N
MW267.32 g/mol
LogP-0.49
Rot. Bonds3

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol (PubChem CID 91078389) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol
PubChem CID91078389
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol
SMILESCC(c1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO
InChIInChI=1S/C14H21NO4/c1-9(10-5-3-2-4-6-10)15-7-12(17)14(19)13(18)11(15)8-16/h2-6,9,11-14,16-19H,7-8H2,1H3/t9?,11-,12-,13+,14+/m0/s1
InChIKeyRZHKMKRCIFFYID-RJOSKYRESA-N
XLogP-0.49
TPSA84.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 5-0.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

(3R,4R,5R)-5-(hydroxymethyl)-1-(3-phenylpropyl)piperidine-3,4-diol
CID 9860102
1-Benzylpiperidin-3-ol
CID 85773
N-Benzyl-D-glucamine dithiocarbamate
CID 105107
(R)-(-)-1-Benzyl-3-hydroxypiperidine
CID 693761
1-Benzyl-2,5-dimethylpiperidin-4-ol
CID 3104852
2-(Benzyl-methyl-amino)-cyclohexanol
CID 13816598
3,4,5-Piperidinetriol, 2-(hydroxymethyl)-1-(3-phenylpropyl)-, (2R,3R,4R,5S)-
CID 451530
N-(3-phenyl-2-propenyl)-1-deoxynojirimycin
CID 6438405
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(3-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 9883791
(2R,3R,4R,5S)-2-Hydroxymethyl-1-(4-trimethylsilanyl-benzyl)-piperidine-3,4,5-triol
CID 15389575
(2R,3R,4R)-2-(Hydroxymethyl)-1-(2-phenylethyl)piperidine-3,4-diol
CID 15945971
(S)-1-Benzyl-3-hydroxypiperidine
CID 693762

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol (CID 91078389) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol is CC(c1ccccc1)N1C[C@H](O)[C@@H](O)[C@H](O)[C@@H]1CO.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol?
The InChIKey is RZHKMKRCIFFYID-RJOSKYRESA-N. The full InChI is InChI=1S/C14H21NO4/c1-9(10-5-3-2-4-6-10)15-7-12(17)14(19)13(18)11(15)8-16/h2-6,9,11-14,16-19H,7-8H2,1H3/t9?,11-,12-,13+,14+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol has a molecular weight of 267.32 g/mol, XLogP of -0.49, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-(1-phenylethyl)piperidine-3,4,5-triol is sourced from PubChem (CID 91078389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).