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

C13H19NO4 — CID 129365936

IUPACethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1N=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/h12H,5-7H2,1-4H3/t12-/m1/s1
InChIKeyILBUNLZJWWSKHM-GFCCVEGCSA-N
MW253.30 g/mol
LogP1.66
Rot. Bonds5

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

ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate (PubChem CID 129365936) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate
PubChem CID129365936
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Nameethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate
SMILESCCOC(=O)[C@@H]1N=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/h12H,5-7H2,1-4H3/t12-/m1/s1
InChIKeyILBUNLZJWWSKHM-GFCCVEGCSA-N
XLogP1.66
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate?
The IUPAC name of ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate (CID 129365936) is ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate is CCOC(=O)[C@@H]1N=C(COC(C)=O)C(CC)=C1C.
What is the InChIKey of ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate?
The InChIKey is ILBUNLZJWWSKHM-GFCCVEGCSA-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/h12H,5-7H2,1-4H3/t12-/m1/s1.
What are the key properties of ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate?
ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate has a molecular weight of 253.30 g/mol, XLogP of 1.66, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-5-(acetyloxymethyl)-4-ethyl-3-methyl-2H-pyrrole-2-carboxylate is sourced from PubChem (CID 129365936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).