(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol

C18H28N2O4 — CID 157039541

IUPAC(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H28N2O4/c21-12-15-17(23)18(24)16(22)11-20(15)10-13-6-8-19(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-18,21-24H,6-12H2/t15-,16-,17+,18+/m0/s1
InChIKeyPJVHUDGFOJVILU-WNRNVDISSA-N
MW336.43 g/mol
LogP-0.34
Rot. Bonds4

About (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol

(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol (PubChem CID 157039541) has the molecular formula C18H28N2O4 and a molecular weight of 336.43 g/mol. Its IUPAC name is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
PubChem CID157039541
Molecular FormulaC18H28N2O4
Molecular Weight336.43 g/mol
Exact Mass336.20
IUPAC Name(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol
SMILESOC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2ccccc2)CC1
InChIInChI=1S/C18H28N2O4/c21-12-15-17(23)18(24)16(22)11-20(15)10-13-6-8-19(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-18,21-24H,6-12H2/t15-,16-,17+,18+/m0/s1
InChIKeyPJVHUDGFOJVILU-WNRNVDISSA-N
XLogP-0.34
TPSA87.40 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-thiophen-3-ylpyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039631
(2R,3R,4R,5S)-2-(hydroxymethyl)-1-[[(3R)-1-[2-(trifluoromethoxy)phenyl]pyrrolidin-3-yl]methyl]piperidine-3,4,5-triol
CID 157039844
(2S,3R,4R,5S)-1-[[(3R)-1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039660
[(3S)-1-phenylpyrrolidin-3-yl]methanol
CID 42258987
(2R,3R,4R,5S)-1-benzyl-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 10131235
(2S,3R,4R,5S)-1-[(4-tert-butylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 157039353
(2S,3R,4R,5S)-1-[(4-ethenylcyclohexyl)methyl]-2-(hydroxymethyl)piperidine-3,4,5-triol
CID 166828361
4-(cyclopropyloxymethyl)-1-phenylpiperidine
CID 10443904
cyclohexyl-[4-[[(2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidin-1-yl]methanone
CID 157039852
N-cyclohexyl-4-[[(2S,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidin-1-yl]methyl]piperidine-1-carbothioamide
CID 157039898
2-(hydroxymethyl)-1-[(4-phenylphenyl)methyl]piperidine-3,4,5-triol
CID 12852784
ethane;4-[(3-ethylazetidin-1-yl)methyl]-1-phenylpiperidine
CID 171069599

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol (CID 157039541) is (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol is OC[C@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CC1CCN(c2ccccc2)CC1.
What is the InChIKey of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol?
The InChIKey is PJVHUDGFOJVILU-WNRNVDISSA-N. The full InChI is InChI=1S/C18H28N2O4/c21-12-15-17(23)18(24)16(22)11-20(15)10-13-6-8-19(9-7-13)14-4-2-1-3-5-14/h1-5,13,15-18,21-24H,6-12H2/t15-,16-,17+,18+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol?
(2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol has a molecular weight of 336.43 g/mol, XLogP of -0.34, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-2-(hydroxymethyl)-1-[(1-phenylpiperidin-4-yl)methyl]piperidine-3,4,5-triol is sourced from PubChem (CID 157039541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).