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

C37H41NO4 — CID 44820250

IUPAC(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
SMILESC=CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H41NO4/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/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37+/m0/s1
InChIKeyBYTICRSJMLVGIM-MYOMABOUSA-N
MW563.74 g/mol
LogP6.83
Rot. Bonds15

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

(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine (PubChem CID 44820250) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine.

Molecular Properties

Compound Name(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
PubChem CID44820250
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Name(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine
SMILESC=CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1
InChIInChI=1S/C37H41NO4/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/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37+/m0/s1
InChIKeyBYTICRSJMLVGIM-MYOMABOUSA-N
XLogP6.83
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4S,5S)-3,4,5-tris(phenylmethoxy)-1-prop-2-enylpiperidin-2-yl]methanol
CID 11754618
(2R,3S,4S,5R)-1-benzyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 124545934
(3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)-1-prop-2-enylazepane
CID 71658430
2-[3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-1-yl]ethanol
CID 45357835
(2S,3R,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-propylpiperidine
CID 158056733
(2S,3R,4R,5S)-1-butyl-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 69117610
(2R,3R,4R)-2-[(Z)-2-phenylethenyl]-3,4-bis(phenylmethoxy)-1-prop-2-enylpyrrolidine
CID 45380156
2-ethyl-3,4-dimethyl-5-phenylmethoxy-1-prop-2-enylpiperidine
CID 58732890
1-[(4-methoxyphenyl)methyl]-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 58622824
(3R,4S,5S)-1-[[dimethyl(prop-2-enyl)silyl]methyl]-4,5-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidin-3-ol
CID 173332669
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

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine?
The IUPAC name of (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine (CID 44820250) is (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine.
What is the SMILES notation for (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine?
The canonical SMILES for (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine is C=CCN1C[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1COCc1ccccc1.
What is the InChIKey of (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine?
The InChIKey is BYTICRSJMLVGIM-MYOMABOUSA-N. The full InChI is InChI=1S/C37H41NO4/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/h2-22,34-37H,1,23-29H2/t34-,35-,36-,37+/m0/s1.
What are the key properties of (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine?
(2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine has a molecular weight of 563.74 g/mol, XLogP of 6.83, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-1-prop-2-enylpiperidine is sourced from PubChem (CID 44820250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).