(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C35H37NO3 — CID 102339579

IUPAC(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESC=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO3/c1-28-22-36(23-29-14-6-2-7-15-29)33(27-37-24-30-16-8-3-9-17-30)35(39-26-32-20-12-5-13-21-32)34(28)38-25-31-18-10-4-11-19-31/h2-21,33-35H,1,22-27H2/t33-,34+,35+/m0/s1
InChIKeyXCFADWZPHAWUHP-BMPTZRATSA-N
MW519.69 g/mol
LogP6.81
Rot. Bonds12

About (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 102339579) has the molecular formula C35H37NO3 and a molecular weight of 519.69 g/mol. Its IUPAC name is (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID102339579
Molecular FormulaC35H37NO3
Molecular Weight519.69 g/mol
Exact Mass519.28
IUPAC Name(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESC=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1
InChIInChI=1S/C35H37NO3/c1-28-22-36(23-29-14-6-2-7-15-29)33(27-37-24-30-16-8-3-9-17-30)35(39-26-32-20-12-5-13-21-32)34(28)38-25-31-18-10-4-11-19-31/h2-21,33-35H,1,22-27H2/t33-,34+,35+/m0/s1
InChIKeyXCFADWZPHAWUHP-BMPTZRATSA-N
XLogP6.81
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.69
LogP ≤ 56.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Benzhydryl-4-(benzyloxy)-4-phenylpiperidine
CID 10388166
Deoxynojirimycin Tetrabenzyl Ether
CID 11027759
(+/-)-2-[4-(2-Benzhydryloxy-ethyl)-piperazin-1-yl]-2-phenyl-ethanol
CID 10862638
2-Benzhydryloxy-3-(4-benzylpiperazin-1-yl)propan-1-ol
CID 127026609
5-[(2R,3R,4R,5S)-1-(naphthalen-1-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine
CID 155546680
(4R,5S)-4-phenyl-5-phenylmethoxy-3-propan-2-yl-1,3-oxazinane
CID 44185938
(4R,5S)-4-(4-methylphenyl)-3-(2-methylpropyl)-5-phenylmethoxy-1,3-oxazinane
CID 44185997
(2S)-1-benzyl-2-[(4S)-2,2-diphenyl-1,3-dioxolan-4-yl]piperidine
CID 44275981
1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinecarbaldehyde oxime
CID 9569915
5-[(2R,3R,4R,5S)-1-(naphthalen-2-ylmethyl)-3,4,5-tris(phenylmethoxy)piperidin-2-yl]pentan-1-amine
CID 122181227
(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

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 102339579) is (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is C=C1CN(Cc2ccccc2)[C@@H](COCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1.
What is the InChIKey of (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is XCFADWZPHAWUHP-BMPTZRATSA-N. The full InChI is InChI=1S/C35H37NO3/c1-28-22-36(23-29-14-6-2-7-15-29)33(27-37-24-30-16-8-3-9-17-30)35(39-26-32-20-12-5-13-21-32)34(28)38-25-31-18-10-4-11-19-31/h2-21,33-35H,1,22-27H2/t33-,34+,35+/m0/s1.
What are the key properties of (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 519.69 g/mol, XLogP of 6.81, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-1-benzyl-5-methylidene-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 102339579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).