methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

C10H13NO4 — CID 162681158

IUPACmethyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC(O)=CC(=O)N21
InChIInChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h5-6,8,12H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyIZBPGPUPERKBJT-SVRRBLITSA-N
MW211.22 g/mol
LogP0.36
Rot. Bonds1

About methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate

methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (PubChem CID 162681158) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
PubChem CID162681158
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Namemethyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CC(O)=CC(=O)N21
InChIInChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h5-6,8,12H,2-4H2,1H3/t6-,8+/m1/s1
InChIKeyIZBPGPUPERKBJT-SVRRBLITSA-N
XLogP0.36
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate with MolForge

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Related Compounds

methyl (2S,5S)-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 11240720
methyl (3S)-5-oxo-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684072
methyl 5,7-dioxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162681171
methyl (3S)-7-(2-amino-5-chlorophenyl)-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate
CID 162684216
methyl (3S,6R,8aS)-6-amino-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
CID 124661962
methyl (3S,11aS)-5-oxo-1,2,3,6,7,8,9,10,11,11a-decahydropyrrolo[1,2-a]azonine-3-carboxylate
CID 168982403
methyl 6-oxo-2,3,4,5,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 175920656
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
methyl (5S,8S,10aR)-5-methyl-3-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 174168758
methyl 3-oxo-6,7,8,8a-tetrahydro-5H-[1,2,4]triazolo[4,3-a]pyridine-5-carboxylate
CID 178188742
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl 2,3,5,6,7,8-hexahydro-1H-pyrrolizine-3-carboxylate
CID 45115998

Frequently Asked Questions

What is the IUPAC name of methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate (CID 162681158) is methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CC(O)=CC(=O)N21.
What is the InChIKey of methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
The InChIKey is IZBPGPUPERKBJT-SVRRBLITSA-N. The full InChI is InChI=1S/C10H13NO4/c1-15-10(14)8-3-2-6-4-7(12)5-9(13)11(6)8/h5-6,8,12H,2-4H2,1H3/t6-,8+/m1/s1.
What are the key properties of methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate?
methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate has a molecular weight of 211.22 g/mol, XLogP of 0.36, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,8aR)-7-hydroxy-5-oxo-2,3,8,8a-tetrahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162681158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).