1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate

C14H20BrNO4 — CID 170683440

IUPAC1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(CC)n(C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H20BrNO4/c1-6-9-8-10(12(17)19-7-2)11(15)16(9)13(18)20-14(3,4)5/h8H,6-7H2,1-5H3
InChIKeyMSLAZSOZISZFNZ-UHFFFAOYSA-N
MW346.22 g/mol
LogP3.77
Rot. Bonds3

About 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate (PubChem CID 170683440) has the molecular formula C14H20BrNO4 and a molecular weight of 346.22 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
PubChem CID170683440
Molecular FormulaC14H20BrNO4
Molecular Weight346.22 g/mol
Exact Mass345.06
IUPAC Name1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(CC)n(C(=O)OC(C)(C)C)c1Br
InChIInChI=1S/C14H20BrNO4/c1-6-9-8-10(12(17)19-7-2)11(15)16(9)13(18)20-14(3,4)5/h8H,6-7H2,1-5H3
InChIKeyMSLAZSOZISZFNZ-UHFFFAOYSA-N
XLogP3.77
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.22
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate (CID 170683440) is 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate is CCOC(=O)c1cc(CC)n(C(=O)OC(C)(C)C)c1Br.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate?
The InChIKey is MSLAZSOZISZFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO4/c1-6-9-8-10(12(17)19-7-2)11(15)16(9)13(18)20-14(3,4)5/h8H,6-7H2,1-5H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate has a molecular weight of 346.22 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 2-bromo-5-ethylpyrrole-1,3-dicarboxylate is sourced from PubChem (CID 170683440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).