methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate

C12H19NO4 — CID 162684423

IUPACmethyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C2CC(O)CC(=O)N21
InChIInChI=1S/C12H19NO4/c1-12(2)6-8(11(16)17-3)13-9(12)4-7(14)5-10(13)15/h7-9,14H,4-6H2,1-3H3/t7?,8-,9?/m0/s1
InChIKeyCTWMCJLBQGWWCT-MGURRDGZSA-N
MW241.29 g/mol
LogP0.31
Rot. Bonds1

About methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate

methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate (PubChem CID 162684423) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
PubChem CID162684423
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Namemethyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC(C)(C)C2CC(O)CC(=O)N21
InChIInChI=1S/C12H19NO4/c1-12(2)6-8(11(16)17-3)13-9(12)4-7(14)5-10(13)15/h7-9,14H,4-6H2,1-3H3/t7?,8-,9?/m0/s1
InChIKeyCTWMCJLBQGWWCT-MGURRDGZSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The IUPAC name of methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate (CID 162684423) is methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate.
What is the SMILES notation for methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The canonical SMILES for methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate is COC(=O)[C@@H]1CC(C)(C)C2CC(O)CC(=O)N21.
What is the InChIKey of methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate?
The InChIKey is CTWMCJLBQGWWCT-MGURRDGZSA-N. The full InChI is InChI=1S/C12H19NO4/c1-12(2)6-8(11(16)17-3)13-9(12)4-7(14)5-10(13)15/h7-9,14H,4-6H2,1-3H3/t7?,8-,9?/m0/s1.
What are the key properties of methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate?
methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.31, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S)-7-hydroxy-1,1-dimethyl-5-oxo-2,3,6,7,8,8a-hexahydroindolizine-3-carboxylate is sourced from PubChem (CID 162684423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).