[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate

C26H34N2O5 — CID 90005030

IUPAC[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
SMILESCCCCOC[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](NC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-3-4-15-32-18-23-24(30)25(33-26(31)21-13-9-6-10-14-21)22(27-19(2)29)17-28(23)16-20-11-7-5-8-12-20/h5-14,22-25,30H,3-4,15-18H2,1-2H3,(H,27,29)/t22-,23+,24+,25+/m0/s1
InChIKeyFWCUQZVHDZKXRO-ZYQDXHPFSA-N
MW454.57 g/mol
LogP2.78
Rot. Bonds10

About [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate

[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate (PubChem CID 90005030) has the molecular formula C26H34N2O5 and a molecular weight of 454.57 g/mol. Its IUPAC name is [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
PubChem CID90005030
Molecular FormulaC26H34N2O5
Molecular Weight454.57 g/mol
Exact Mass454.25
IUPAC Name[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate
SMILESCCCCOC[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](NC(C)=O)CN1Cc1ccccc1
InChIInChI=1S/C26H34N2O5/c1-3-4-15-32-18-23-24(30)25(33-26(31)21-13-9-6-10-14-21)22(27-19(2)29)17-28(23)16-20-11-7-5-8-12-20/h5-14,22-25,30H,3-4,15-18H2,1-2H3,(H,27,29)/t22-,23+,24+,25+/m0/s1
InChIKeyFWCUQZVHDZKXRO-ZYQDXHPFSA-N
XLogP2.78
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate?
The IUPAC name of [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate (CID 90005030) is [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate.
What is the SMILES notation for [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate?
The canonical SMILES for [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate is CCCCOC[C@@H]1[C@@H](O)[C@H](OC(=O)c2ccccc2)[C@@H](NC(C)=O)CN1Cc1ccccc1.
What is the InChIKey of [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate?
The InChIKey is FWCUQZVHDZKXRO-ZYQDXHPFSA-N. The full InChI is InChI=1S/C26H34N2O5/c1-3-4-15-32-18-23-24(30)25(33-26(31)21-13-9-6-10-14-21)22(27-19(2)29)17-28(23)16-20-11-7-5-8-12-20/h5-14,22-25,30H,3-4,15-18H2,1-2H3,(H,27,29)/t22-,23+,24+,25+/m0/s1.
What are the key properties of [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate?
[(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate has a molecular weight of 454.57 g/mol, XLogP of 2.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5S)-5-acetamido-1-benzyl-2-(butoxymethyl)-3-hydroxypiperidin-4-yl] benzoate is sourced from PubChem (CID 90005030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).