[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate

C31H53N3O4 — CID 21463473

IUPAC[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCCC1
InChIInChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-29(35)37-26-31(21-16-17-22-31)27-38-30(36)34-25-28-20-15-19-23-32-28/h15,19-20,23H,2-14,16-18,21-22,24-27H2,1H3,(H,33,35)(H,34,36)
InChIKeyJMBCXPHEAXWYMT-UHFFFAOYSA-N
MW531.78 g/mol
LogP8.08
Rot. Bonds21

About [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate

[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate (PubChem CID 21463473) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate.

Molecular Properties

Compound Name[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
PubChem CID21463473
Molecular FormulaC31H53N3O4
Molecular Weight531.78 g/mol
Exact Mass531.40
IUPAC Name[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
SMILESCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCCC1
InChIInChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-29(35)37-26-31(21-16-17-22-31)27-38-30(36)34-25-28-20-15-19-23-32-28/h15,19-20,23H,2-14,16-18,21-22,24-27H2,1H3,(H,33,35)(H,34,36)
InChIKeyJMBCXPHEAXWYMT-UHFFFAOYSA-N
XLogP8.08
TPSA89.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds21
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.78
LogP ≤ 58.08
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)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[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
[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
N-pentyl-5-(pyridin-2-ylmethylamino)pyrazine-2-carboxamide
CID 109283102
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
2-[1-[2-oxo-2-(pyridin-2-ylmethylamino)ethyl]cyclohexyl]acetic acid
CID 2738302
tert-butyl N-[6-(pyridin-2-ylmethylamino)hexyl]carbamate
CID 58185123

Frequently Asked Questions

What is the IUPAC name of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate?
The IUPAC name of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate (CID 21463473) is [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate.
What is the SMILES notation for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate?
The canonical SMILES for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate is CCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)NCc2ccccn2)CCCC1.
What is the InChIKey of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate?
The InChIKey is JMBCXPHEAXWYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H53N3O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-18-24-33-29(35)37-26-31(21-16-17-22-31)27-38-30(36)34-25-28-20-15-19-23-32-28/h15,19-20,23H,2-14,16-18,21-22,24-27H2,1H3,(H,33,35)(H,34,36).
What are the key properties of [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate?
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate has a molecular weight of 531.78 g/mol, XLogP of 8.08, 21 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate is sourced from PubChem (CID 21463473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).