[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate

C20H23NO3 — CID 9115001

IUPAC[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-14-11-18(19(22)13-24-20(23)17-9-6-10-17)15(2)21(14)12-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3
InChIKeyNBMRBQGOZIWURY-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.68
Rot. Bonds6

About [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate (PubChem CID 9115001) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate.

Molecular Properties

Compound Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate
PubChem CID9115001
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate
SMILESCc1cc(C(=O)COC(=O)C2CCC2)c(C)n1Cc1ccccc1
InChIInChI=1S/C20H23NO3/c1-14-11-18(19(22)13-24-20(23)17-9-6-10-17)15(2)21(14)12-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3
InChIKeyNBMRBQGOZIWURY-UHFFFAOYSA-N
XLogP3.68
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate?
The IUPAC name of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate (CID 9115001) is [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate.
What is the SMILES notation for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate?
The canonical SMILES for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate is Cc1cc(C(=O)COC(=O)C2CCC2)c(C)n1Cc1ccccc1.
What is the InChIKey of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate?
The InChIKey is NBMRBQGOZIWURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-14-11-18(19(22)13-24-20(23)17-9-6-10-17)15(2)21(14)12-16-7-4-3-5-8-16/h3-5,7-8,11,17H,6,9-10,12-13H2,1-2H3.
What are the key properties of [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate?
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate has a molecular weight of 325.41 g/mol, XLogP of 3.68, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] cyclobutanecarboxylate is sourced from PubChem (CID 9115001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).