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

C15H18FNO4 — CID 155462160

IUPAC1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-6-5-9(16)7-12(10)17/h5-7,11H,8H2,1-4H3
InChIKeyXVCMHNSNAHZRJQ-UHFFFAOYSA-N
MW295.31 g/mol
LogP2.84
Rot. Bonds1

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

1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate (PubChem CID 155462160) has the molecular formula C15H18FNO4 and a molecular weight of 295.31 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
PubChem CID155462160
Molecular FormulaC15H18FNO4
Molecular Weight295.31 g/mol
Exact Mass295.12
IUPAC Name1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate
SMILESCOC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21
InChIInChI=1S/C15H18FNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-6-5-9(16)7-12(10)17/h5-7,11H,8H2,1-4H3
InChIKeyXVCMHNSNAHZRJQ-UHFFFAOYSA-N
XLogP2.84
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.31
LogP ≤ 52.84
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-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate (CID 155462160) is 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate is COC(=O)C1CN(C(=O)OC(C)(C)C)c2cc(F)ccc21.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
The InChIKey is XVCMHNSNAHZRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18FNO4/c1-15(2,3)21-14(19)17-8-11(13(18)20-4)10-6-5-9(16)7-12(10)17/h5-7,11H,8H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate has a molecular weight of 295.31 g/mol, XLogP of 2.84, 1 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-methyl 6-fluoro-2,3-dihydroindole-1,3-dicarboxylate is sourced from PubChem (CID 155462160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).