ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate

C13H21NO3 — CID 71357829

IUPACethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate
SMILESCCOC(=O)CCC1CCCC2CCC(=O)N12
InChIInChI=1S/C13H21NO3/c1-2-17-13(16)9-7-11-5-3-4-10-6-8-12(15)14(10)11/h10-11H,2-9H2,1H3
InChIKeyRQGHKMRPEFIQPW-UHFFFAOYSA-N
MW239.31 g/mol
LogP1.87
Rot. Bonds4

About ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate

ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate (PubChem CID 71357829) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate
PubChem CID71357829
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC Nameethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate
SMILESCCOC(=O)CCC1CCCC2CCC(=O)N12
InChIInChI=1S/C13H21NO3/c1-2-17-13(16)9-7-11-5-3-4-10-6-8-12(15)14(10)11/h10-11H,2-9H2,1H3
InChIKeyRQGHKMRPEFIQPW-UHFFFAOYSA-N
XLogP1.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate?
The IUPAC name of ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate (CID 71357829) is ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate.
What is the SMILES notation for ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate?
The canonical SMILES for ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate is CCOC(=O)CCC1CCCC2CCC(=O)N12.
What is the InChIKey of ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate?
The InChIKey is RQGHKMRPEFIQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO3/c1-2-17-13(16)9-7-11-5-3-4-10-6-8-12(15)14(10)11/h10-11H,2-9H2,1H3.
What are the key properties of ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate?
ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate has a molecular weight of 239.31 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-5-yl)propanoate is sourced from PubChem (CID 71357829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).