dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate

C12H13NO5 — CID 132580488

IUPACdimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)n2cccc21
InChIInChI=1S/C12H13NO5/c1-17-11(15)10(12(16)18-2)7-6-9(14)13-5-3-4-8(7)13/h3-5,7,10H,6H2,1-2H3
InChIKeySAUOSEXTTBREPM-UHFFFAOYSA-N
MW251.24 g/mol
LogP0.58
Rot. Bonds3

About dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate

dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate (PubChem CID 132580488) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate
PubChem CID132580488
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Namedimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate
SMILESCOC(=O)C(C(=O)OC)C1CC(=O)n2cccc21
InChIInChI=1S/C12H13NO5/c1-17-11(15)10(12(16)18-2)7-6-9(14)13-5-3-4-8(7)13/h3-5,7,10H,6H2,1-2H3
InChIKeySAUOSEXTTBREPM-UHFFFAOYSA-N
XLogP0.58
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate?
The IUPAC name of dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate (CID 132580488) is dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate.
What is the SMILES notation for dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate?
The canonical SMILES for dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate is COC(=O)C(C(=O)OC)C1CC(=O)n2cccc21.
What is the InChIKey of dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate?
The InChIKey is SAUOSEXTTBREPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-17-11(15)10(12(16)18-2)7-6-9(14)13-5-3-4-8(7)13/h3-5,7,10H,6H2,1-2H3.
What are the key properties of dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate?
dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate has a molecular weight of 251.24 g/mol, XLogP of 0.58, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(3-oxo-1,2-dihydropyrrolizin-1-yl)propanedioate is sourced from PubChem (CID 132580488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).