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

C38H45NO4 — CID 69117610

IUPAC(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESCCCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C38H45NO4/c1-2-3-24-39-25-36(41-27-32-18-10-5-11-19-32)38(43-29-34-22-14-7-15-23-34)37(42-28-33-20-12-6-13-21-33)35(39)30-40-26-31-16-8-4-9-17-31/h4-23,35-38H,2-3,24-30H2,1H3/t35-,36-,37+,38+/m0/s1
InChIKeyDZPAABGOOAWABR-CDBYGCFJSA-N
MW579.78 g/mol
LogP7.44
Rot. Bonds16

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

(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (PubChem CID 69117610) has the molecular formula C38H45NO4 and a molecular weight of 579.78 g/mol. Its IUPAC name is (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
PubChem CID69117610
Molecular FormulaC38H45NO4
Molecular Weight579.78 g/mol
Exact Mass579.33
IUPAC Name(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
SMILESCCCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C38H45NO4/c1-2-3-24-39-25-36(41-27-32-18-10-5-11-19-32)38(43-29-34-22-14-7-15-23-34)37(42-28-33-20-12-6-13-21-33)35(39)30-40-26-31-16-8-4-9-17-31/h4-23,35-38H,2-3,24-30H2,1H3/t35-,36-,37+,38+/m0/s1
InChIKeyDZPAABGOOAWABR-CDBYGCFJSA-N
XLogP7.44
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.78
LogP ≤ 57.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409
(3R,4R)-1-butyl-5-phenylmethoxy-2-(phenylmethoxymethyl)piperidine-3,4-diol
CID 169438097
1-butyl-5-phenylmethoxy-6-(phenylmethoxymethyl)piperidine-3,4-diol
CID 139292716
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
1-methyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)pyrrolidine
CID 18426108
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
CID 44820250
(2R,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(2-thiophen-2-ylethyl)piperidine
CID 157039498
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
(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-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The IUPAC name of (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine (CID 69117610) is (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine.
What is the SMILES notation for (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The canonical SMILES for (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is CCCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
The InChIKey is DZPAABGOOAWABR-CDBYGCFJSA-N. The full InChI is InChI=1S/C38H45NO4/c1-2-3-24-39-25-36(41-27-32-18-10-5-11-19-32)38(43-29-34-22-14-7-15-23-34)37(42-28-33-20-12-6-13-21-33)35(39)30-40-26-31-16-8-4-9-17-31/h4-23,35-38H,2-3,24-30H2,1H3/t35-,36-,37+,38+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine?
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine has a molecular weight of 579.78 g/mol, XLogP of 7.44, 16 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-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine is sourced from PubChem (CID 69117610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).