diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate

C13H19NO5 — CID 102157176

IUPACdiethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN2C(=O)CCC21
InChIInChI=1S/C13H19NO5/c1-3-18-11(16)13(12(17)19-4-2)7-8-14-9(13)5-6-10(14)15/h9H,3-8H2,1-2H3
InChIKeyNMCCVFHKNLQEPV-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.49
Rot. Bonds4

About diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate

diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate (PubChem CID 102157176) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
PubChem CID102157176
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Namediethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)CCN2C(=O)CCC21
InChIInChI=1S/C13H19NO5/c1-3-18-11(16)13(12(17)19-4-2)7-8-14-9(13)5-6-10(14)15/h9H,3-8H2,1-2H3
InChIKeyNMCCVFHKNLQEPV-UHFFFAOYSA-N
XLogP0.49
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 2,3-dioxohexahydro-1h-pyrrolizine-1-carboxylate
CID 276554
ethyl 2-[(2R,8R)-2-fluoro-5-oxo-2,3,6,7-tetrahydro-1H-pyrrolizin-8-yl]acetate
CID 177853140
methyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11041383
Pyrrolizin-1,7-dione-6-carboxylic acid, methyl(ester)
CID 558485
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
ethyl (1S,8S)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 13088886
dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
CID 13171955
methyl 3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24975222
(3-Ethoxy-5-oxo-1,2,3,6,7,8-hexahydropyrrolizin-1-yl)methyl acetate
CID 85682760
3,5-Dioxo-pyrrolizidin-1,1-dicarboxylic acid, diethyl ester
CID 533619
2-Chloro-3,5-dioxo-pyrrolizidin-1,1-dicarboxylic acid, diethyl
CID 533806
methyl (2R,8R)-2-methyl-5-oxo-3,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 101545936

Frequently Asked Questions

What is the IUPAC name of diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The IUPAC name of diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate (CID 102157176) is diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate.
What is the SMILES notation for diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The canonical SMILES for diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)CCN2C(=O)CCC21.
What is the InChIKey of diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The InChIKey is NMCCVFHKNLQEPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-3-18-11(16)13(12(17)19-4-2)7-8-14-9(13)5-6-10(14)15/h9H,3-8H2,1-2H3.
What are the key properties of diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate has a molecular weight of 269.30 g/mol, XLogP of 0.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate is sourced from PubChem (CID 102157176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).