(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine

C37H43NO4 — CID 78321409

IUPAC(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESCCCCN1C[C@H](Oc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H43NO4/c1-2-3-24-38-25-35(42-33-22-14-7-15-23-33)37(41-28-32-20-12-6-13-21-32)36(40-27-31-18-10-5-11-19-31)34(38)29-39-26-30-16-8-4-9-17-30/h4-23,34-37H,2-3,24-29H2,1H3/t34-,35-,36+,37+/m0/s1
InChIKeyQGQMJFINAIVWSZ-DNMDQSTESA-N
MW565.75 g/mol
LogP7.31
Rot. Bonds15

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

(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 78321409) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID78321409
Molecular FormulaC37H43NO4
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Name(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESCCCCN1C[C@H](Oc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H43NO4/c1-2-3-24-38-25-35(42-33-22-14-7-15-23-33)37(41-28-32-20-12-6-13-21-32)36(40-27-31-18-10-5-11-19-31)34(38)29-39-26-30-16-8-4-9-17-30/h4-23,34-37H,2-3,24-29H2,1H3/t34-,35-,36+,37+/m0/s1
InChIKeyQGQMJFINAIVWSZ-DNMDQSTESA-N
XLogP7.31
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.75
LogP ≤ 57.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
(3R,4R)-1-butyl-5-phenylmethoxy-2-(phenylmethoxymethyl)piperidine-3,4-diol
CID 169438097
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
1-butyl-2-(hydroxymethyl)-5-phenylmethoxypiperidine-3,4-diol
CID 175678790
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(6-trimethylsilylhexyl)piperidin-3-ol
CID 173332644

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 78321409) is (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is CCCCN1C[C@H](Oc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is QGQMJFINAIVWSZ-DNMDQSTESA-N. The full InChI is InChI=1S/C37H43NO4/c1-2-3-24-38-25-35(42-33-22-14-7-15-23-33)37(41-28-32-20-12-6-13-21-32)36(40-27-31-18-10-5-11-19-31)34(38)29-39-26-30-16-8-4-9-17-30/h4-23,34-37H,2-3,24-29H2,1H3/t34-,35-,36+,37+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 565.75 g/mol, XLogP of 7.31, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 78321409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).