[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate

C35H67N3O5 — CID 139843301

IUPAC[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCCN2CCCCC2)CCCCO1
InChIInChI=1S/C35H67N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-36-33(39)41-31-35(24-18-22-30-43-35)32-42-34(40)37-26-23-29-38-27-20-17-21-28-38/h2-32H2,1H3,(H,36,39)(H,37,40)
InChIKeyJPMIIIJVZLXMKW-UHFFFAOYSA-N
MW609.94 g/mol
LogP8.52
Rot. Bonds25

About [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate

[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate (PubChem CID 139843301) has the molecular formula C35H67N3O5 and a molecular weight of 609.94 g/mol. Its IUPAC name is [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
PubChem CID139843301
Molecular FormulaC35H67N3O5
Molecular Weight609.94 g/mol
Exact Mass609.51
IUPAC Name[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCCN2CCCCC2)CCCCO1
InChIInChI=1S/C35H67N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-36-33(39)41-31-35(24-18-22-30-43-35)32-42-34(40)37-26-23-29-38-27-20-17-21-28-38/h2-32H2,1H3,(H,36,39)(H,37,40)
InChIKeyJPMIIIJVZLXMKW-UHFFFAOYSA-N
XLogP8.52
TPSA89.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds25
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.94
LogP ≤ 58.52
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 [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The IUPAC name of [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate (CID 139843301) is [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate.
What is the SMILES notation for [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The canonical SMILES for [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCCCN2CCCCC2)CCCCO1.
What is the InChIKey of [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
The InChIKey is JPMIIIJVZLXMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H67N3O5/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-19-25-36-33(39)41-31-35(24-18-22-30-43-35)32-42-34(40)37-26-23-29-38-27-20-17-21-28-38/h2-32H2,1H3,(H,36,39)(H,37,40).
What are the key properties of [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate?
[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate has a molecular weight of 609.94 g/mol, XLogP of 8.52, 25 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate is sourced from PubChem (CID 139843301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).