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

C13H19NO4 — CID 683250

IUPACethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1C
InChIInChI=1S/C13H19NO4/c1-5-10-8(3)12(13(16)17-6-2)14-11(10)7-18-9(4)15/h14H,5-7H2,1-4H3
InChIKeyGQRDHGBHCWLNQG-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.13
Rot. Bonds5

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

ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 683250) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID683250
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1C
InChIInChI=1S/C13H19NO4/c1-5-10-8(3)12(13(16)17-6-2)14-11(10)7-18-9(4)15/h14H,5-7H2,1-4H3
InChIKeyGQRDHGBHCWLNQG-UHFFFAOYSA-N
XLogP2.13
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate (CID 683250) is ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1C.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is GQRDHGBHCWLNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-5-10-8(3)12(13(16)17-6-2)14-11(10)7-18-9(4)15/h14H,5-7H2,1-4H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetyloxymethyl)-4-ethyl-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 683250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).