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

C18H21FN2O4 — CID 58271024

IUPAC2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H21FN2O4/c1-5-24-16(22)13-10-21(12-8-6-7-11(19)9-12)15(14(13)20)17(23)25-18(2,3)4/h6-10H,5,20H2,1-4H3
InChIKeyKHQNPNKDNIDHJT-UHFFFAOYSA-N
MW348.37 g/mol
LogP3.33
Rot. Bonds4

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

2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate (PubChem CID 58271024) has the molecular formula C18H21FN2O4 and a molecular weight of 348.37 g/mol. Its IUPAC name is 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate
PubChem CID58271024
Molecular FormulaC18H21FN2O4
Molecular Weight348.37 g/mol
Exact Mass348.15
IUPAC Name2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1cn(-c2cccc(F)c2)c(C(=O)OC(C)(C)C)c1N
InChIInChI=1S/C18H21FN2O4/c1-5-24-16(22)13-10-21(12-8-6-7-11(19)9-12)15(14(13)20)17(23)25-18(2,3)4/h6-10H,5,20H2,1-4H3
InChIKeyKHQNPNKDNIDHJT-UHFFFAOYSA-N
XLogP3.33
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.37
LogP ≤ 53.33
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-(3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The IUPAC name of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate (CID 58271024) is 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The canonical SMILES for 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate is CCOC(=O)c1cn(-c2cccc(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-(3-fluorophenyl)pyrrole-2,4-dicarboxylate?
The InChIKey is KHQNPNKDNIDHJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN2O4/c1-5-24-16(22)13-10-21(12-8-6-7-11(19)9-12)15(14(13)20)17(23)25-18(2,3)4/h6-10H,5,20H2,1-4H3.
What are the key properties of 2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate?
2-O-tert-butyl 4-O-ethyl 3-amino-1-(3-fluorophenyl)pyrrole-2,4-dicarboxylate has a molecular weight of 348.37 g/mol, XLogP of 3.33, 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-(3-fluorophenyl)pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 58271024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).