ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate

C12H19NO3 — CID 58442969

IUPACethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)8-9-5-6-13-10(7-9)3-4-11(13)14/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyBKFJOBZVGQPIMW-UWVGGRQHSA-N
MW225.29 g/mol
LogP1.34
Rot. Bonds3

About ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate

ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate (PubChem CID 58442969) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate
PubChem CID58442969
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nameethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate
SMILESCCOC(=O)C[C@H]1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C12H19NO3/c1-2-16-12(15)8-9-5-6-13-10(7-9)3-4-11(13)14/h9-10H,2-8H2,1H3/t9-,10-/m0/s1
InChIKeyBKFJOBZVGQPIMW-UWVGGRQHSA-N
XLogP1.34
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate?
The IUPAC name of ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate (CID 58442969) is ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate.
What is the SMILES notation for ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate?
The canonical SMILES for ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate is CCOC(=O)C[C@H]1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate?
The InChIKey is BKFJOBZVGQPIMW-UWVGGRQHSA-N. The full InChI is InChI=1S/C12H19NO3/c1-2-16-12(15)8-9-5-6-13-10(7-9)3-4-11(13)14/h9-10H,2-8H2,1H3/t9-,10-/m0/s1.
What are the key properties of ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate?
ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate has a molecular weight of 225.29 g/mol, XLogP of 1.34, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(7S,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-7-yl]acetate is sourced from PubChem (CID 58442969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).