tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate

C17H20BrNO3 — CID 169499987

IUPACtert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
SMILESCCOc1ccc(-c2cc(Br)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H20BrNO3/c1-5-21-14-8-6-12(7-9-14)15-10-13(18)11-19(15)16(20)22-17(2,3)4/h6-11H,5H2,1-4H3
InChIKeyCJVMDIBVPRMBLD-UHFFFAOYSA-N
MW366.26 g/mol
LogP5.10
Rot. Bonds3

About tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate

tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate (PubChem CID 169499987) has the molecular formula C17H20BrNO3 and a molecular weight of 366.26 g/mol. Its IUPAC name is tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
PubChem CID169499987
Molecular FormulaC17H20BrNO3
Molecular Weight366.26 g/mol
Exact Mass365.06
IUPAC Nametert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate
SMILESCCOc1ccc(-c2cc(Br)cn2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C17H20BrNO3/c1-5-21-14-8-6-12(7-9-14)15-10-13(18)11-19(15)16(20)22-17(2,3)4/h6-11H,5H2,1-4H3
InChIKeyCJVMDIBVPRMBLD-UHFFFAOYSA-N
XLogP5.10
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.26
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate (CID 169499987) is tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate is CCOc1ccc(-c2cc(Br)cn2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate?
The InChIKey is CJVMDIBVPRMBLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO3/c1-5-21-14-8-6-12(7-9-14)15-10-13(18)11-19(15)16(20)22-17(2,3)4/h6-11H,5H2,1-4H3.
What are the key properties of tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate?
tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-2-(4-ethoxyphenyl)pyrrole-1-carboxylate is sourced from PubChem (CID 169499987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).