benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

C18H21NO4 — CID 3560140

IUPACbenzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H21NO4/c1-4-15-12(2)17(19-16(15)11-22-13(3)20)18(21)23-10-14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3
InChIKeyHIYOQIJVBORQDB-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.31
Rot. Bonds6

About benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate

benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 3560140) has the molecular formula C18H21NO4 and a molecular weight of 315.37 g/mol. Its IUPAC name is benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namebenzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID3560140
Molecular FormulaC18H21NO4
Molecular Weight315.37 g/mol
Exact Mass315.15
IUPAC Namebenzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C
InChIInChI=1S/C18H21NO4/c1-4-15-12(2)17(19-16(15)11-22-13(3)20)18(21)23-10-14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3
InChIKeyHIYOQIJVBORQDB-UHFFFAOYSA-N
XLogP3.31
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (CID 3560140) is benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is CCc1c(COC(C)=O)[nH]c(C(=O)OCc2ccccc2)c1C.
What is the InChIKey of benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is HIYOQIJVBORQDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO4/c1-4-15-12(2)17(19-16(15)11-22-13(3)20)18(21)23-10-14-8-6-5-7-9-14/h5-9,19H,4,10-11H2,1-3H3.
What are the key properties of benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 315.37 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3560140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).