[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate

C21H33NO3 — CID 169234463

IUPAC[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate
SMILESCCCCCCc1ccc(C2CCC(COC(=O)CC3CCC3)O2)[nH]1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-9-17-10-12-19(22-17)20-13-11-18(25-20)15-24-21(23)14-16-7-6-8-16/h10,12,16,18,20,22H,2-9,11,13-15H2,1H3
InChIKeyVAJGUVXLONJKCO-UHFFFAOYSA-N
MW347.50 g/mol
LogP5.09
Rot. Bonds10

About [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate

[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate (PubChem CID 169234463) has the molecular formula C21H33NO3 and a molecular weight of 347.50 g/mol. Its IUPAC name is [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate.

Molecular Properties

Compound Name[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate
PubChem CID169234463
Molecular FormulaC21H33NO3
Molecular Weight347.50 g/mol
Exact Mass347.25
IUPAC Name[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate
SMILESCCCCCCc1ccc(C2CCC(COC(=O)CC3CCC3)O2)[nH]1
InChIInChI=1S/C21H33NO3/c1-2-3-4-5-9-17-10-12-19(22-17)20-13-11-18(25-20)15-24-21(23)14-16-7-6-8-16/h10,12,16,18,20,22H,2-9,11,13-15H2,1H3
InChIKeyVAJGUVXLONJKCO-UHFFFAOYSA-N
XLogP5.09
TPSA51.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.50
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[5-[5-[N-(aminomethylidene)-N'-butanoylcarbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate
CID 169234517
acetonitrile;[5-[5-[N-(aminomethylidene)-N'-(2-butoxy-2-methylpropanoyl)carbamimidoyl]-1H-pyrrol-2-yl]oxolan-2-yl]methyl 2-cyclohexylacetate;methanol;methyl 2-amino-3-methylbutanoate
CID 171807882
cyclobutylmethyl octanoate
CID 176885511
(5-tridecyloxolan-2-yl)methyl 5-chloropentanoate
CID 14326609
5-octadecyl-1H-pyrrole-2-carbaldehyde
CID 10360349
[(2S,5S)-5-(iodomethyl)oxolan-2-yl]methyl pentanoate
CID 118183523
oxan-2-ylmethyl 2-cyclopentylacetate
CID 78788812
cycloheptylmethyl tridecanoate
CID 54548120
[(2S,5S)-5-[[2-(dimethylamino)acetyl]oxymethyl]oxolan-2-yl] tetradecanoate
CID 165379570
[5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-2-yl]methyl 2-(4,4-dimethylcyclohexyl)acetate;formonitrile
CID 166531208
butyl 2-[(2R,6S)-6-(phenylmethoxymethyl)oxan-2-yl]acetate
CID 102144353
heptyl 2-(4-cyclohexylcyclohexyl)acetate
CID 140795418

Frequently Asked Questions

What is the IUPAC name of [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate?
The IUPAC name of [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate (CID 169234463) is [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate.
What is the SMILES notation for [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate?
The canonical SMILES for [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate is CCCCCCc1ccc(C2CCC(COC(=O)CC3CCC3)O2)[nH]1.
What is the InChIKey of [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate?
The InChIKey is VAJGUVXLONJKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO3/c1-2-3-4-5-9-17-10-12-19(22-17)20-13-11-18(25-20)15-24-21(23)14-16-7-6-8-16/h10,12,16,18,20,22H,2-9,11,13-15H2,1H3.
What are the key properties of [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate?
[5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate has a molecular weight of 347.50 g/mol, XLogP of 5.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(5-hexyl-1H-pyrrol-2-yl)oxolan-2-yl]methyl 2-cyclobutylacetate is sourced from PubChem (CID 169234463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).