[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate

C32H55N3O4 — CID 21463407

IUPAC[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCC1
InChIInChI=1S/C32H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-34-30(36)38-27-32(22-20-23-32)28-39-31(37)35-26-29-21-17-19-24-33-29/h17,19,21,24H,2-16,18,20,22-23,25-28H2,1H3,(H,34,36)(H,35,37)
InChIKeyVWKYSTAXVWYCES-UHFFFAOYSA-N
MW545.81 g/mol
LogP8.47
Rot. Bonds23

About [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate

[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate (PubChem CID 21463407) has the molecular formula C32H55N3O4 and a molecular weight of 545.81 g/mol. Its IUPAC name is [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate.

Molecular Properties

Compound Name[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
PubChem CID21463407
Molecular FormulaC32H55N3O4
Molecular Weight545.81 g/mol
Exact Mass545.42
IUPAC Name[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCC1
InChIInChI=1S/C32H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-34-30(36)38-27-32(22-20-23-32)28-39-31(37)35-26-29-21-17-19-24-33-29/h17,19,21,24H,2-16,18,20,22-23,25-28H2,1H3,(H,34,36)(H,35,37)
InChIKeyVWKYSTAXVWYCES-UHFFFAOYSA-N
XLogP8.47
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds23
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.81
LogP ≤ 58.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[3-oxo-3-[3-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-3-yl]propyl] N-octadecylcarbamate
CID 70342569
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
CID 21245887
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123
N-dodecyl-4-[(pyridin-2-ylmethylamino)methyl]benzamide
CID 174467580
[2-methoxy-3-(pyridin-2-ylmethylcarbamoyloxy)propyl] N-[10-(dimethylcarbamoylamino)decyl]carbamate
CID 19000023
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
tert-butyl N-[4-(pyridin-2-ylmethylamino)butyl]carbamate
CID 142416682
N-pentyl-5-(pyridin-2-ylmethylamino)pyrazine-2-carboxamide
CID 109283102

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate?
The IUPAC name of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate (CID 21463407) is [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate.
What is the SMILES notation for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate?
The canonical SMILES for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCC1.
What is the InChIKey of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate?
The InChIKey is VWKYSTAXVWYCES-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H55N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-25-34-30(36)38-27-32(22-20-23-32)28-39-31(37)35-26-29-21-17-19-24-33-29/h17,19,21,24H,2-16,18,20,22-23,25-28H2,1H3,(H,34,36)(H,35,37).
What are the key properties of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate?
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate has a molecular weight of 545.81 g/mol, XLogP of 8.47, 23 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate is sourced from PubChem (CID 21463407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).