(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine

C42H44INO4 — CID 134853686

IUPAC(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
SMILESIC[C@H]1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H44INO4/c43-26-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)44(38)27-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39?,40?,41+,42?/m0/s1
InChIKeyKMNBWUOUVRQKDM-GIFDXDMQSA-N
MW753.72 g/mol
LogP8.65
Rot. Bonds16

About (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine

(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine (PubChem CID 134853686) has the molecular formula C42H44INO4 and a molecular weight of 753.72 g/mol. Its IUPAC name is (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
PubChem CID134853686
Molecular FormulaC42H44INO4
Molecular Weight753.72 g/mol
Exact Mass753.23
IUPAC Name(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine
SMILESIC[C@H]1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C42H44INO4/c43-26-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)44(38)27-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39?,40?,41+,42?/m0/s1
InChIKeyKMNBWUOUVRQKDM-GIFDXDMQSA-N
XLogP8.65
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.72
LogP ≤ 58.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinecarbaldehyde oxime
CID 9569915
(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
2,3,4,6-Tetra-O-benzyl-1-deoxynojirimycin Hydrochloric Acid Salt
CID 57369853
(2R,3R,4R,5S)-3,4,5-Tris(phenylmethoxy)-2-[(phenylmethoxy)methyl]piperidine Hydrochloride
CID 71752407
3,4,5-Tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 76522009
(2R,3R,4S,5R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131632833
(3R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine;hydrochloride
CID 131700684
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
CID 162401793
Piperidine, 3,4,5-tris(phenylmethoxy)-2-((phenylmethoxy)methyl)-
CID 14444606
(2R)-1-[(1R)-1-phenylethyl]-2-[(1S,2S)-1,2,3-tris(phenylmethoxy)propyl]aziridine
CID 72707770
(2R,3S,4S)-3,4,5-Tris(benzyloxy)-2-(((R)-1-phenylethyl)amino)pentan-1-ol
CID 72707772

Frequently Asked Questions

What is the IUPAC name of (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine (CID 134853686) is (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine is IC[C@H]1C(OCc2ccccc2)C(OCc2ccccc2)[C@H](OCc2ccccc2)C(COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
The InChIKey is KMNBWUOUVRQKDM-GIFDXDMQSA-N. The full InChI is InChI=1S/C42H44INO4/c43-26-38-40(46-29-35-20-10-3-11-21-35)42(48-31-37-24-14-5-15-25-37)41(47-30-36-22-12-4-13-23-36)39(32-45-28-34-18-8-2-9-19-34)44(38)27-33-16-6-1-7-17-33/h1-25,38-42H,26-32H2/t38-,39?,40?,41+,42?/m0/s1.
What are the key properties of (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine?
(2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine has a molecular weight of 753.72 g/mol, XLogP of 8.65, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R)-1-benzyl-2-(iodomethyl)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 134853686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).