6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate

C17H21NO6 — CID 12041264

IUPAC6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(C)=O)cc(C(=O)OC(C)(C)C)c(=O)n21
InChIInChI=1S/C17H21NO6/c1-9(19)10-8-11(15(21)24-17(2,3)4)14(20)18-12(10)6-7-13(18)16(22)23-5/h8,13H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyDEADBCZGCNVOCT-ZDUSSCGKSA-N
MW335.36 g/mol
LogP1.67
Rot. Bonds3

About 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate

6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate (PubChem CID 12041264) has the molecular formula C17H21NO6 and a molecular weight of 335.36 g/mol. Its IUPAC name is 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate.

Molecular Properties

Compound Name6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate
PubChem CID12041264
Molecular FormulaC17H21NO6
Molecular Weight335.36 g/mol
Exact Mass335.14
IUPAC Name6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate
SMILESCOC(=O)[C@@H]1CCc2c(C(C)=O)cc(C(=O)OC(C)(C)C)c(=O)n21
InChIInChI=1S/C17H21NO6/c1-9(19)10-8-11(15(21)24-17(2,3)4)14(20)18-12(10)6-7-13(18)16(22)23-5/h8,13H,6-7H2,1-5H3/t13-/m0/s1
InChIKeyDEADBCZGCNVOCT-ZDUSSCGKSA-N
XLogP1.67
TPSA91.67 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate?
The IUPAC name of 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate (CID 12041264) is 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate.
What is the SMILES notation for 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate?
The canonical SMILES for 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate is COC(=O)[C@@H]1CCc2c(C(C)=O)cc(C(=O)OC(C)(C)C)c(=O)n21.
What is the InChIKey of 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate?
The InChIKey is DEADBCZGCNVOCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H21NO6/c1-9(19)10-8-11(15(21)24-17(2,3)4)14(20)18-12(10)6-7-13(18)16(22)23-5/h8,13H,6-7H2,1-5H3/t13-/m0/s1.
What are the key properties of 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate?
6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate has a molecular weight of 335.36 g/mol, XLogP of 1.67, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-O-tert-butyl 3-O-methyl (3S)-8-acetyl-5-oxo-2,3-dihydro-1H-indolizine-3,6-dicarboxylate is sourced from PubChem (CID 12041264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).