1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate

C16H20FNO4 — CID 161080308

IUPAC1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C16H20FNO4/c1-5-21-14(19)12-9-18(15(20)22-16(2,3)4)13-8-10(17)6-7-11(12)13/h6-8,12H,5,9H2,1-4H3
InChIKeyUFVBOMXNAOUHIG-UHFFFAOYSA-N
MW309.34 g/mol
LogP3.23
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate (PubChem CID 161080308) has the molecular formula C16H20FNO4 and a molecular weight of 309.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
PubChem CID161080308
Molecular FormulaC16H20FNO4
Molecular Weight309.34 g/mol
Exact Mass309.14
IUPAC Name1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
SMILESCCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C16H20FNO4/c1-5-21-14(19)12-9-18(15(20)22-16(2,3)4)13-8-10(17)6-7-11(12)13/h6-8,12H,5,9H2,1-4H3
InChIKeyUFVBOMXNAOUHIG-UHFFFAOYSA-N
XLogP3.23
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate (CID 161080308) is 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate is CCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The InChIKey is UFVBOMXNAOUHIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4/c1-5-21-14(19)12-9-18(15(20)22-16(2,3)4)13-8-10(17)6-7-11(12)13/h6-8,12H,5,9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate has a molecular weight of 309.34 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate is sourced from PubChem (CID 161080308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).