[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate

C28H47N3O6 — CID 54369278

IUPAC[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
SMILESCCCCCCCCCCCCCCCNC(=O)OCC1OCC(COC(=O)NCc2ccccn2)O1
InChIInChI=1S/C28H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-30-27(32)36-23-26-34-21-25(37-26)22-35-28(33)31-20-24-17-14-16-18-29-24/h14,16-18,25-26H,2-13,15,19-23H2,1H3,(H,30,32)(H,31,33)
InChIKeyURZVWHIBSJZRHQ-UHFFFAOYSA-N
MW521.70 g/mol
LogP5.87
Rot. Bonds20

About [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate

[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate (PubChem CID 54369278) has the molecular formula C28H47N3O6 and a molecular weight of 521.70 g/mol. Its IUPAC name is [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate.

Molecular Properties

Compound Name[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
PubChem CID54369278
Molecular FormulaC28H47N3O6
Molecular Weight521.70 g/mol
Exact Mass521.35
IUPAC Name[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
SMILESCCCCCCCCCCCCCCCNC(=O)OCC1OCC(COC(=O)NCc2ccccn2)O1
InChIInChI=1S/C28H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-30-27(32)36-23-26-34-21-25(37-26)22-35-28(33)31-20-24-17-14-16-18-29-24/h14,16-18,25-26H,2-13,15,19-23H2,1H3,(H,30,32)(H,31,33)
InChIKeyURZVWHIBSJZRHQ-UHFFFAOYSA-N
XLogP5.87
TPSA108.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds20
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.70
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
CID 70342569
[4-(hydroxymethyl)oxetan-2-yl]methyl N-octadecylcarbamate
CID 21463379
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
CID 19000023

Frequently Asked Questions

What is the IUPAC name of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate?
The IUPAC name of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate (CID 54369278) is [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate.
What is the SMILES notation for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate?
The canonical SMILES for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate is CCCCCCCCCCCCCCCNC(=O)OCC1OCC(COC(=O)NCc2ccccn2)O1.
What is the InChIKey of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate?
The InChIKey is URZVWHIBSJZRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H47N3O6/c1-2-3-4-5-6-7-8-9-10-11-12-13-15-19-30-27(32)36-23-26-34-21-25(37-26)22-35-28(33)31-20-24-17-14-16-18-29-24/h14,16-18,25-26H,2-13,15,19-23H2,1H3,(H,30,32)(H,31,33).
What are the key properties of [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate?
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate has a molecular weight of 521.70 g/mol, XLogP of 5.87, 20 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate is sourced from PubChem (CID 54369278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).