2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate

C18H20ClFN2O4 — CID 58271009

IUPAC2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(F)c2)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H20ClFN2O4/c1-5-25-16(23)11-9-22(10-6-7-12(19)13(20)8-10)15(14(11)21)17(24)26-18(2,3)4/h6-9H,5,21H2,1-4H3
InChIKeyWQAUDIYQWJHGHF-UHFFFAOYSA-N
MW382.82 g/mol
LogP3.98
Rot. Bonds4

About 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate

2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate (PubChem CID 58271009) has the molecular formula C18H20ClFN2O4 and a molecular weight of 382.82 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate
PubChem CID58271009
Molecular FormulaC18H20ClFN2O4
Molecular Weight382.82 g/mol
Exact Mass382.11
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2ccc(Cl)c(F)c2)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H20ClFN2O4/c1-5-25-16(23)11-9-22(10-6-7-12(19)13(20)8-10)15(14(11)21)17(24)26-18(2,3)4/h6-9H,5,21H2,1-4H3
InChIKeyWQAUDIYQWJHGHF-UHFFFAOYSA-N
XLogP3.98
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.82
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate (CID 58271009) is 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(-c2ccc(Cl)c(F)c2)c(C(=O)OC(C)(C)C)c1N.
What is the InChIKey of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The InChIKey is WQAUDIYQWJHGHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClFN2O4/c1-5-25-16(23)11-9-22(10-6-7-12(19)13(20)8-10)15(14(11)21)17(24)26-18(2,3)4/h6-9H,5,21H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate has a molecular weight of 382.82 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-tert-butyl 4-O-ethyl 3-amino-1-(4-chloro-3-fluorophenyl)pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 58271009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).