methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C10H15NO4 — CID 58289549

IUPACmethyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2CCCC(=O)N21
InChIInChI=1S/C10H15NO4/c1-15-10(14)7-5-8(12)6-3-2-4-9(13)11(6)7/h6-8,12H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQJDPMOPCSPQFFL-GJMOJQLCSA-N
MW213.23 g/mol
LogP-0.33
Rot. Bonds1

About methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 58289549) has the molecular formula C10H15NO4 and a molecular weight of 213.23 g/mol. Its IUPAC name is methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID58289549
Molecular FormulaC10H15NO4
Molecular Weight213.23 g/mol
Exact Mass213.10
IUPAC Namemethyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@@H](O)[C@H]2CCCC(=O)N21
InChIInChI=1S/C10H15NO4/c1-15-10(14)7-5-8(12)6-3-2-4-9(13)11(6)7/h6-8,12H,2-5H2,1H3/t6-,7+,8-/m1/s1
InChIKeyQJDPMOPCSPQFFL-GJMOJQLCSA-N
XLogP-0.33
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.23
LogP ≤ 5-0.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 58289549) is methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is COC(=O)[C@@H]1C[C@@H](O)[C@H]2CCCC(=O)N21.
What is the InChIKey of methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is QJDPMOPCSPQFFL-GJMOJQLCSA-N. The full InChI is InChI=1S/C10H15NO4/c1-15-10(14)7-5-8(12)6-3-2-4-9(13)11(6)7/h6-8,12H,2-5H2,1H3/t6-,7+,8-/m1/s1.
What are the key properties of methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 213.23 g/mol, XLogP of -0.33, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,3S,8aR)-1-hydroxy-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 58289549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).