[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate

C37H63N3O6 — CID 21245887

IUPAC[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2ccccn2)C(=O)C(C)(C)C)CCCO1
InChIInChI=1S/C37H63N3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-39-34(42)44-30-37(25-23-28-46-37)31-45-35(43)40(33(41)36(2,3)4)29-32-24-20-22-26-38-32/h20,22,24,26H,5-19,21,23,25,27-31H2,1-4H3,(H,39,42)
InChIKeyFVGQFQOZSVQTHO-UHFFFAOYSA-N
MW645.93 g/mol
LogP9.13
Rot. Bonds23

About [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate (PubChem CID 21245887) has the molecular formula C37H63N3O6 and a molecular weight of 645.93 g/mol. Its IUPAC name is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate.

Molecular Properties

Compound Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
PubChem CID21245887
Molecular FormulaC37H63N3O6
Molecular Weight645.93 g/mol
Exact Mass645.47
IUPAC Name[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate
SMILESCCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2ccccn2)C(=O)C(C)(C)C)CCCO1
InChIInChI=1S/C37H63N3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-39-34(42)44-30-37(25-23-28-46-37)31-45-35(43)40(33(41)36(2,3)4)29-32-24-20-22-26-38-32/h20,22,24,26H,5-19,21,23,25,27-31H2,1-4H3,(H,39,42)
InChIKeyFVGQFQOZSVQTHO-UHFFFAOYSA-N
XLogP9.13
TPSA107.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.93
LogP ≤ 59.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-benzoyl-N-[(1-ethylpyridin-1-ium-2-yl)methyl]carbamate chloride
CID 70390530
2-[2-(pentadecylcarbamoyloxy)ethoxy]ethyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 19886489
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclopentyl]methyl N-hexadecylcarbamate
CID 21463473
[1-(pyridin-2-ylmethylcarbamoyloxymethyl)cyclobutyl]methyl N-octadecylcarbamate
CID 21463407
[(2R,4S)-4-(octadecylcarbamoyloxymethyl)thietan-2-yl]methyl N-acetyl-N-(pyridin-2-ylmethyl)carbamate
CID 70341859
[(2R)-2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[3-(dimethylamino)propyl]carbamate
CID 139843291
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-4,4-dimethyl-3-oxopentanoate
CID 70390878
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-[1-(1-ethylpyridin-1-ium-2-yl)-2-oxopropyl]carbamate chloride
CID 21245911
[2-(octadecylcarbamoyloxymethyl)oxan-2-yl]methyl N-[2-(4,5-dihydro-1H-imidazol-2-yl)ethyl]carbamate
CID 139843302
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl 2-amino-2-(1-ethylpyridin-1-ium-2-yl)-3-oxo-3-phenylpropanoate chloride
CID 70390527
[2-(2-pyrrolidin-1-ylethylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843307
[2-(3-piperidin-1-ylpropylcarbamoyloxymethyl)oxan-2-yl]methyl N-octadecylcarbamate
CID 139843301

Frequently Asked Questions

What is the IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate?
The IUPAC name of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate (CID 21245887) is [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate.
What is the SMILES notation for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate?
The canonical SMILES for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate is CCCCCCCCCCCCCCCCCCNC(=O)OCC1(COC(=O)N(Cc2ccccn2)C(=O)C(C)(C)C)CCCO1.
What is the InChIKey of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate?
The InChIKey is FVGQFQOZSVQTHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H63N3O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-21-27-39-34(42)44-30-37(25-23-28-46-37)31-45-35(43)40(33(41)36(2,3)4)29-32-24-20-22-26-38-32/h20,22,24,26H,5-19,21,23,25,27-31H2,1-4H3,(H,39,42).
What are the key properties of [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate?
[2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate has a molecular weight of 645.93 g/mol, XLogP of 9.13, 23 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(octadecylcarbamoyloxymethyl)oxolan-2-yl]methyl N-(2,2-dimethylpropanoyl)-N-(pyridin-2-ylmethyl)carbamate is sourced from PubChem (CID 21245887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).