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

C37H43NO4 — CID 158056733

IUPAC(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
SMILESCCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H43NO4/c1-2-23-38-24-35(40-26-31-17-9-4-10-18-31)37(42-28-33-21-13-6-14-22-33)36(41-27-32-19-11-5-12-20-32)34(38)29-39-25-30-15-7-3-8-16-30/h3-22,34-37H,2,23-29H2,1H3/t34-,35-,36+,37+/m0/s1
InChIKeyFKDKRIHYAVQNPZ-DNMDQSTESA-N
MW565.75 g/mol
LogP7.05
Rot. Bonds15

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

(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine (PubChem CID 158056733) has the molecular formula C37H43NO4 and a molecular weight of 565.75 g/mol. Its IUPAC name is (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine.

Molecular Properties

Compound Name(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
PubChem CID158056733
Molecular FormulaC37H43NO4
Molecular Weight565.75 g/mol
Exact Mass565.32
IUPAC Name(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
SMILESCCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H43NO4/c1-2-23-38-24-35(40-26-31-17-9-4-10-18-31)37(42-28-33-21-13-6-14-22-33)36(41-27-32-19-11-5-12-20-32)34(38)29-39-25-30-15-7-3-8-16-30/h3-22,34-37H,2,23-29H2,1H3/t34-,35-,36+,37+/m0/s1
InChIKeyFKDKRIHYAVQNPZ-DNMDQSTESA-N
XLogP7.05
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 ≤ 57.05
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
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,3R,4R,5S)-1-butyl-5-phenoxy-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 78321409
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-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(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
(3R,4S,5S)-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-1-(trimethylsilylmethyl)piperidin-3-ol
CID 173332615
(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)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine?
The IUPAC name of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine (CID 158056733) is (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine.
What is the SMILES notation for (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine?
The canonical SMILES for (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine is CCCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine?
The InChIKey is FKDKRIHYAVQNPZ-DNMDQSTESA-N. The full InChI is InChI=1S/C37H43NO4/c1-2-23-38-24-35(40-26-31-17-9-4-10-18-31)37(42-28-33-21-13-6-14-22-33)36(41-27-32-19-11-5-12-20-32)34(38)29-39-25-30-15-7-3-8-16-30/h3-22,34-37H,2,23-29H2,1H3/t34-,35-,36+,37+/m0/s1.
What are the key properties of (2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine?
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine has a molecular weight of 565.75 g/mol, XLogP of 7.05, 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)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine is sourced from PubChem (CID 158056733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).