ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate

C12H17NO4 — CID 70409024

IUPACethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCCOC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)6-3-8-7-11(15)13-9(8)4-5-10(13)14/h8-9H,2-7H2,1H3
InChIKeyOPTQHBQOYVVKEW-UHFFFAOYSA-N
MW239.27 g/mol
LogP0.87
Rot. Bonds4

About ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate

ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (PubChem CID 70409024) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.

Molecular Properties

Compound Nameethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
PubChem CID70409024
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Nameethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCCOC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C12H17NO4/c1-2-17-12(16)6-3-8-7-11(15)13-9(8)4-5-10(13)14/h8-9H,2-7H2,1H3
InChIKeyOPTQHBQOYVVKEW-UHFFFAOYSA-N
XLogP0.87
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 50.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The IUPAC name of ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (CID 70409024) is ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.
What is the SMILES notation for ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The canonical SMILES for ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is CCOC(=O)CCC1CC(=O)N2C(=O)CCC12.
What is the InChIKey of ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The InChIKey is OPTQHBQOYVVKEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-12(16)6-3-8-7-11(15)13-9(8)4-5-10(13)14/h8-9H,2-7H2,1H3.
What are the key properties of ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate has a molecular weight of 239.27 g/mol, XLogP of 0.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is sourced from PubChem (CID 70409024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).