(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

C22H25N3O3 — CID 134714638

IUPAC(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cc(-c3ccncc3)no2)CC[C@@H]1O
InChIInChI=1S/C22H25N3O3/c26-16-22(13-17-4-2-1-3-5-17)15-25(11-8-21(22)27)14-19-12-20(24-28-19)18-6-9-23-10-7-18/h1-7,9-10,12,21,26-27H,8,11,13-16H2/t21-,22+/m0/s1
InChIKeyJGPUJVGLEXFQMS-FCHUYYIVSA-N
MW379.46 g/mol
LogP2.52
Rot. Bonds6

About (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol (PubChem CID 134714638) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol.

Molecular Properties

Compound Name(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
PubChem CID134714638
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
SMILESOC[C@@]1(Cc2ccccc2)CN(Cc2cc(-c3ccncc3)no2)CC[C@@H]1O
InChIInChI=1S/C22H25N3O3/c26-16-22(13-17-4-2-1-3-5-17)15-25(11-8-21(22)27)14-19-12-20(24-28-19)18-6-9-23-10-7-18/h1-7,9-10,12,21,26-27H,8,11,13-16H2/t21-,22+/m0/s1
InChIKeyJGPUJVGLEXFQMS-FCHUYYIVSA-N
XLogP2.52
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol?
The IUPAC name of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol (CID 134714638) is (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol.
What is the SMILES notation for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol?
The canonical SMILES for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol is OC[C@@]1(Cc2ccccc2)CN(Cc2cc(-c3ccncc3)no2)CC[C@@H]1O.
What is the InChIKey of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol?
The InChIKey is JGPUJVGLEXFQMS-FCHUYYIVSA-N. The full InChI is InChI=1S/C22H25N3O3/c26-16-22(13-17-4-2-1-3-5-17)15-25(11-8-21(22)27)14-19-12-20(24-28-19)18-6-9-23-10-7-18/h1-7,9-10,12,21,26-27H,8,11,13-16H2/t21-,22+/m0/s1.
What are the key properties of (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol?
(3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol has a molecular weight of 379.46 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-benzyl-3-(hydroxymethyl)-1-[(3-pyridin-4-yl-1,2-oxazol-5-yl)methyl]piperidin-4-ol is sourced from PubChem (CID 134714638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).