[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate

C30H52N2O3 — CID 67903542

IUPAC[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1
InChIInChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-29(34-25-27)26-35-30(33)32-24-28-21-18-19-22-31-28/h18-19,21-22,27,29H,2-17,20,23-26H2,1H3,(H,32,33)/t27-,29+/m1/s1
InChIKeyFYPFSLXIYHUCAJ-PXJZQJOASA-N
MW488.76 g/mol
LogP8.36
Rot. Bonds21

About [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate

[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 67903542) has the molecular formula C30H52N2O3 and a molecular weight of 488.76 g/mol. Its IUPAC name is [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
PubChem CID67903542
Molecular FormulaC30H52N2O3
Molecular Weight488.76 g/mol
Exact Mass488.40
IUPAC Name[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1
InChIInChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-29(34-25-27)26-35-30(33)32-24-28-21-18-19-22-31-28/h18-19,21-22,27,29H,2-17,20,23-26H2,1H3,(H,32,33)/t27-,29+/m1/s1
InChIKeyFYPFSLXIYHUCAJ-PXJZQJOASA-N
XLogP8.36
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.76
LogP ≤ 58.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67904056
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)thietan-2-yl]methyl N-hexadecylcarbamate
CID 57311599
[1-benzoyl-4-(pyridin-2-ylmethylcarbamoyloxymethyl)azetidin-2-yl]methyl N-octadecylcarbamate
CID 21463392
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 70385027
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
CID 14786019
[(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
oxiran-2-ylmethyl N-decylcarbamate
CID 102421283
3-hexyl-4-N-(pyridin-2-ylmethyl)imidazole-2,4-dicarboxamide
CID 155242486

Frequently Asked Questions

What is the IUPAC name of [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate (CID 67903542) is [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCCCC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1.
What is the InChIKey of [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is FYPFSLXIYHUCAJ-PXJZQJOASA-N. The full InChI is InChI=1S/C30H52N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-27-23-29(34-25-27)26-35-30(33)32-24-28-21-18-19-22-31-28/h18-19,21-22,27,29H,2-17,20,23-26H2,1H3,(H,32,33)/t27-,29+/m1/s1.
What are the key properties of [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 488.76 g/mol, XLogP of 8.36, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 67903542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).