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

C11H15NO4 — CID 70409213

IUPACmethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCOC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C11H15NO4/c1-16-11(15)5-2-7-6-10(14)12-8(7)3-4-9(12)13/h7-8H,2-6H2,1H3
InChIKeyQDNZZPUANRIXQE-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.48
Rot. Bonds3

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

methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (PubChem CID 70409213) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
PubChem CID70409213
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namemethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
SMILESCOC(=O)CCC1CC(=O)N2C(=O)CCC12
InChIInChI=1S/C11H15NO4/c1-16-11(15)5-2-7-6-10(14)12-8(7)3-4-9(12)13/h7-8H,2-6H2,1H3
InChIKeyQDNZZPUANRIXQE-UHFFFAOYSA-N
XLogP0.48
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70409024
2-methylpropyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate
CID 70454945
ethyl 2-[(1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-1-yl]acetate
CID 10330789
1-(5-Oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)propan-2-yl acetate
CID 86100259
ethyl 2-[(1R,2R,8S)-1-methyl-3-oxo-1,2,5,6,7,8-hexahydropyrrolizin-2-yl]acetate
CID 101265475
methyl (3R,8R)-3-ethyl-5-oxo-2,6,7,8-tetrahydro-1H-pyrrolizine-3-carboxylate
CID 102276457
methyl 2-(8-hydroxy-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-1-yl)acetate
CID 102439845
1-[(1S,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl]propan-2-yl acetate
CID 121003560

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The IUPAC name of methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate (CID 70409213) is methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate.
What is the SMILES notation for methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The canonical SMILES for methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is COC(=O)CCC1CC(=O)N2C(=O)CCC12.
What is the InChIKey of methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
The InChIKey is QDNZZPUANRIXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-16-11(15)5-2-7-6-10(14)12-8(7)3-4-9(12)13/h7-8H,2-6H2,1H3.
What are the key properties of methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate?
methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate has a molecular weight of 225.24 g/mol, XLogP of 0.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizin-1-yl)propanoate is sourced from PubChem (CID 70409213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).