methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate

C10H15NO2 — CID 155970601

IUPACmethyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate
SMILESCOC(=O)C12CC=CCN1CCC2
InChIInChI=1S/C10H15NO2/c1-13-9(12)10-5-2-3-7-11(10)8-4-6-10/h2-3H,4-8H2,1H3
InChIKeyKUDJTZGRENUJBZ-UHFFFAOYSA-N
MW181.24 g/mol
LogP0.95
Rot. Bonds1

About methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate

methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate (PubChem CID 155970601) has the molecular formula C10H15NO2 and a molecular weight of 181.24 g/mol. Its IUPAC name is methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate.

Molecular Properties

Compound Namemethyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate
PubChem CID155970601
Molecular FormulaC10H15NO2
Molecular Weight181.24 g/mol
Exact Mass181.11
IUPAC Namemethyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate
SMILESCOC(=O)C12CC=CCN1CCC2
InChIInChI=1S/C10H15NO2/c1-13-9(12)10-5-2-3-7-11(10)8-4-6-10/h2-3H,4-8H2,1H3
InChIKeyKUDJTZGRENUJBZ-UHFFFAOYSA-N
XLogP0.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.24
LogP ≤ 50.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate?
The IUPAC name of methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate (CID 155970601) is methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate.
What is the SMILES notation for methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate?
The canonical SMILES for methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate is COC(=O)C12CC=CCN1CCC2.
What is the InChIKey of methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate?
The InChIKey is KUDJTZGRENUJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2/c1-13-9(12)10-5-2-3-7-11(10)8-4-6-10/h2-3H,4-8H2,1H3.
What are the key properties of methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate?
methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate has a molecular weight of 181.24 g/mol, XLogP of 0.95, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2,3,5,8-tetrahydro-1H-indolizine-8a-carboxylate is sourced from PubChem (CID 155970601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).