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

C14H21NO4 — CID 3269152

IUPACethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1CC
InChIInChI=1S/C14H21NO4/c1-5-10-11(6-2)13(14(17)18-7-3)15-12(10)8-19-9(4)16/h15H,5-8H2,1-4H3
InChIKeyNWWVJPLXYSQQHR-UHFFFAOYSA-N
MW267.32 g/mol
LogP2.38
Rot. Bonds6

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

ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate (PubChem CID 3269152) has the molecular formula C14H21NO4 and a molecular weight of 267.32 g/mol. Its IUPAC name is ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate
PubChem CID3269152
Molecular FormulaC14H21NO4
Molecular Weight267.32 g/mol
Exact Mass267.15
IUPAC Nameethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1CC
InChIInChI=1S/C14H21NO4/c1-5-10-11(6-2)13(14(17)18-7-3)15-12(10)8-19-9(4)16/h15H,5-8H2,1-4H3
InChIKeyNWWVJPLXYSQQHR-UHFFFAOYSA-N
XLogP2.38
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.32
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate (CID 3269152) is ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(COC(C)=O)c(CC)c1CC.
What is the InChIKey of ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate?
The InChIKey is NWWVJPLXYSQQHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO4/c1-5-10-11(6-2)13(14(17)18-7-3)15-12(10)8-19-9(4)16/h15H,5-8H2,1-4H3.
What are the key properties of ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate?
ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate has a molecular weight of 267.32 g/mol, XLogP of 2.38, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(acetyloxymethyl)-3,4-diethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 3269152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).