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

C11H17NO3 — CID 170594710

IUPACethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)CCCN21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-6-5-8-10(13)4-3-7-12(8)9/h8-9H,2-7H2,1H3
InChIKeyBXCAYMXCSQQRKK-UHFFFAOYSA-N
MW211.26 g/mol
LogP0.75
Rot. Bonds2

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

ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate (PubChem CID 170594710) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
PubChem CID170594710
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate
SMILESCCOC(=O)C1CCC2C(=O)CCCN21
InChIInChI=1S/C11H17NO3/c1-2-15-11(14)9-6-5-8-10(13)4-3-7-12(8)9/h8-9H,2-7H2,1H3
InChIKeyBXCAYMXCSQQRKK-UHFFFAOYSA-N
XLogP0.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate?
The IUPAC name of ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate (CID 170594710) is ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate.
What is the SMILES notation for ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate?
The canonical SMILES for ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate is CCOC(=O)C1CCC2C(=O)CCCN21.
What is the InChIKey of ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate?
The InChIKey is BXCAYMXCSQQRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO3/c1-2-15-11(14)9-6-5-8-10(13)4-3-7-12(8)9/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate?
ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 0.75, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-oxo-2,3,5,6,7,8a-hexahydro-1H-indolizine-3-carboxylate is sourced from PubChem (CID 170594710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).