3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol

C36H41NO4 — CID 14642646

IUPAC3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
SMILESOCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C36H41NO4/c38-23-13-22-33-35(40-27-31-18-9-3-10-19-31)36(41-28-32-20-11-4-12-21-32)34(39-26-30-16-7-2-8-17-30)25-37(33)24-29-14-5-1-6-15-29/h1-12,14-21,33-36,38H,13,22-28H2/t33-,34+,35-,36-/m1/s1
InChIKeyHHAXXOHNJKHRBF-IYKITFJXSA-N
MW551.73 g/mol
LogP6.40
Rot. Bonds14

About 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol

3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol (PubChem CID 14642646) has the molecular formula C36H41NO4 and a molecular weight of 551.73 g/mol. Its IUPAC name is 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol.

Molecular Properties

Compound Name3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
PubChem CID14642646
Molecular FormulaC36H41NO4
Molecular Weight551.73 g/mol
Exact Mass551.30
IUPAC Name3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol
SMILESOCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1
InChIInChI=1S/C36H41NO4/c38-23-13-22-33-35(40-27-31-18-9-3-10-19-31)36(41-28-32-20-11-4-12-21-32)34(39-26-30-16-7-2-8-17-30)25-37(33)24-29-14-5-1-6-15-29/h1-12,14-21,33-36,38H,13,22-28H2/t33-,34+,35-,36-/m1/s1
InChIKeyHHAXXOHNJKHRBF-IYKITFJXSA-N
XLogP6.40
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.73
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol with MolForge

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Related Compounds

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CID 127026609
1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinecarbaldehyde oxime
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(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
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2,3,4,6-Tetra-O-benzyl-1-deoxynojirimycin Hydrochloric Acid Salt
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CID 71752407
3,4,5-Tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 76522009
8-Indolizinol, octahydro-1,6,7-tris(phenylmethoxy)-, 1S-(1alpha,6beta,7alpha,8beta,8abeta)-
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(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131632833
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Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The IUPAC name of 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol (CID 14642646) is 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol.
What is the SMILES notation for 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The canonical SMILES for 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol is OCCC[C@@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)CN1Cc1ccccc1.
What is the InChIKey of 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
The InChIKey is HHAXXOHNJKHRBF-IYKITFJXSA-N. The full InChI is InChI=1S/C36H41NO4/c38-23-13-22-33-35(40-27-31-18-9-3-10-19-31)36(41-28-32-20-11-4-12-21-32)34(39-26-30-16-7-2-8-17-30)25-37(33)24-29-14-5-1-6-15-29/h1-12,14-21,33-36,38H,13,22-28H2/t33-,34+,35-,36-/m1/s1.
What are the key properties of 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol?
3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol has a molecular weight of 551.73 g/mol, XLogP of 6.40, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3R,4R,5S)-1-benzyl-3,4,5-tris(phenylmethoxy)piperidin-2-yl]propan-1-ol is sourced from PubChem (CID 14642646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).