(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine

C37H40FNO3 — CID 162401793

IUPAC(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
SMILESC=CC[C@@H]1[C@H](F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C37H40FNO3/c1-2-15-33-35(38)37(42-27-32-22-13-6-14-23-32)36(41-26-31-20-11-5-12-21-31)34(28-40-25-30-18-9-4-10-19-30)39(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37H,1,15,24-28H2/t33-,34-,35+,36-,37-/m1/s1
InChIKeyGGZUHPRERQYBNO-KHKVHWIZSA-N
MW565.73 g/mol
LogP7.54
Rot. Bonds14

About (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine

(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine (PubChem CID 162401793) has the molecular formula C37H40FNO3 and a molecular weight of 565.73 g/mol. Its IUPAC name is (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine.

Molecular Properties

Compound Name(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
PubChem CID162401793
Molecular FormulaC37H40FNO3
Molecular Weight565.73 g/mol
Exact Mass565.30
IUPAC Name(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine
SMILESC=CC[C@@H]1[C@H](F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1
InChIInChI=1S/C37H40FNO3/c1-2-15-33-35(38)37(42-27-32-22-13-6-14-23-32)36(41-26-31-20-11-5-12-21-31)34(28-40-25-30-18-9-4-10-19-30)39(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37H,1,15,24-28H2/t33-,34-,35+,36-,37-/m1/s1
InChIKeyGGZUHPRERQYBNO-KHKVHWIZSA-N
XLogP7.54
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 57.54
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
3-[Bis-(4-fluoro-phenyl)-methoxy]-8-{2-[bis-(4-fluoro-phenyl)-methoxy]-ethyl}-8-aza-bicyclo[3.2.1]octane
CID 44338149
(2S,3S)-1-Benzyl-3-((3,5-bis(trifluoromethyl) phenyl)methyloxy)-2-phenylpiperidine
CID 44307162
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 (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine?
The IUPAC name of (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine (CID 162401793) is (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine.
What is the SMILES notation for (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine?
The canonical SMILES for (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine is C=CC[C@@H]1[C@H](F)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)N1Cc1ccccc1.
What is the InChIKey of (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine?
The InChIKey is GGZUHPRERQYBNO-KHKVHWIZSA-N. The full InChI is InChI=1S/C37H40FNO3/c1-2-15-33-35(38)37(42-27-32-22-13-6-14-23-32)36(41-26-31-20-11-5-12-21-31)34(28-40-25-30-18-9-4-10-19-30)39(33)24-29-16-7-3-8-17-29/h2-14,16-23,33-37H,1,15,24-28H2/t33-,34-,35+,36-,37-/m1/s1.
What are the key properties of (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine?
(2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine has a molecular weight of 565.73 g/mol, XLogP of 7.54, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S,6R)-1-benzyl-5-fluoro-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-6-prop-2-enylpiperidine is sourced from PubChem (CID 162401793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).