ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

C12H19NO4 — CID 162684563

IUPACethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(O)CC(=O)N21
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-9,11,14H,3-6H2,1-2H3
InChIKeyQLSSOUWBMOQKJR-UHFFFAOYSA-N
MW241.29 g/mol
LogP0.31
Rot. Bonds2

About ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate

ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 162684563) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID162684563
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Nameethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1C(C)CC2CC(O)CC(=O)N21
InChIInChI=1S/C12H19NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-9,11,14H,3-6H2,1-2H3
InChIKeyQLSSOUWBMOQKJR-UHFFFAOYSA-N
XLogP0.31
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
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

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate (CID 162684563) is ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is CCOC(=O)C1C(C)CC2CC(O)CC(=O)N21.
What is the InChIKey of ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is QLSSOUWBMOQKJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO4/c1-3-17-12(16)11-7(2)4-8-5-9(14)6-10(15)13(8)11/h7-9,11,14H,3-6H2,1-2H3.
What are the key properties of ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate?
ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 0.31, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-hydroxy-2-methyl-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 162684563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).