[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate

C27H46N2O4 — CID 67904056

IUPAC[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1
InChIInChI=1S/C27H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-21-24-19-26(32-22-24)23-33-27(30)29-20-25-16-13-14-17-28-25/h13-14,16-17,24,26H,2-12,15,18-23H2,1H3,(H,29,30)/t24-,26-/m0/s1
InChIKeyLHOXBPFSVAPABG-AHWVRZQESA-N
MW462.68 g/mol
LogP6.43
Rot. Bonds19

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

[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate (PubChem CID 67904056) has the molecular formula C27H46N2O4 and a molecular weight of 462.68 g/mol. Its IUPAC name is [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
PubChem CID67904056
Molecular FormulaC27H46N2O4
Molecular Weight462.68 g/mol
Exact Mass462.35
IUPAC Name[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1
InChIInChI=1S/C27H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-21-24-19-26(32-22-24)23-33-27(30)29-20-25-16-13-14-17-28-25/h13-14,16-17,24,26H,2-12,15,18-23H2,1H3,(H,29,30)/t24-,26-/m0/s1
InChIKeyLHOXBPFSVAPABG-AHWVRZQESA-N
XLogP6.43
TPSA69.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.68
LogP ≤ 56.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S,4R)-4-octadecyloxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate
CID 67903542
[(2S,4S)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-[(1-ethylpyridin-1-ium-4-yl)methyl]carbamate iodide
CID 70385027
[4-(pyridin-2-ylmethylcarbamoyloxymethyl)-1,3-dioxolan-2-yl]methyl N-pentadecylcarbamate
CID 54369278
[4-(hexadecoxymethyl)oxolan-2-yl]methyl N-[2-(1-ethylpyridin-1-ium-2-yl)ethyl]carbamate
CID 14786019
[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
[(2R,4S)-4-(hexadecoxymethyl)oxetan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341365
[(2R,4R)-4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-methylpyridin-1-ium-2-yl)methyl]carbamate
CID 67903416
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[(2S,4S)-4-(hexadecoxymethyl)oxolan-2-yl]methyl N-ethoxycarbonyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 18644204
[4-(octadecoxymethyl)oxolan-2-yl]methyl N-acetyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate
CID 14785976

Frequently Asked Questions

What is the IUPAC name of [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate (CID 67904056) is [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCOC[C@H]1CO[C@H](COC(=O)NCc2ccccn2)C1.
What is the InChIKey of [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is LHOXBPFSVAPABG-AHWVRZQESA-N. The full InChI is InChI=1S/C27H46N2O4/c1-2-3-4-5-6-7-8-9-10-11-12-15-18-31-21-24-19-26(32-22-24)23-33-27(30)29-20-25-16-13-14-17-28-25/h13-14,16-17,24,26H,2-12,15,18-23H2,1H3,(H,29,30)/t24-,26-/m0/s1.
What are the key properties of [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate?
[(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 462.68 g/mol, XLogP of 6.43, 19 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S)-4-(tetradecoxymethyl)oxolan-2-yl]methyl N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 67904056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).