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

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

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Related Compounds

methyl (3S)-8-acetyl-6-(3-methoxy-3-oxopropyl)-5-oxo-2,3-dihydro-1H-indolizine-3-carboxylate
CID 11001773
1-O-tert-butyl 2-O-methyl (2S,4R)-4-acetyloxy-5-oxopyrrolidine-1,2-dicarboxylate
CID 15516197
methyl (3R)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3-dihydro-[1,3]thiazolo[3,2-a]pyridine-3-carboxylate
CID 11988742
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2R,5S)-5-phenylpyrrolidine-1,2-dicarboxylate
CID 54216413
1-O-tert-butyl 2-O-methyl 4-hydroxy-5-methylpyrrolidine-1,2-dicarboxylate
CID 134257440
1-O-tert-butyl 2-O-methyl (2S,3S)-3-deuterio-5-oxopyrrolidine-1,2-dicarboxylate
CID 176786676
1-O-tert-butyl 2-O-methyl (2R,5S)-5-(4-methoxyphenyl)pyrrolidine-1,2-dicarboxylate
CID 98010212
1-O-tert-butyl 2-O-methyl (2S)-5-hydroxypyrrolidine-1,2-dicarboxylate;ethane
CID 90775482
dimethyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 11139758
3-O-ethyl 8-O-methyl (3S)-7-hydroxy-5-oxo-2,3-dihydro-1H-indolizine-3,8-dicarboxylate
CID 118122220
ditert-butyl (2S)-5-acetyloxy-3,4-dihydro-2H-pyridine-1,2-dicarboxylate
CID 139799398

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).