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

C11H15NO5 — CID 13171955

IUPACdimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)N2CCCC21
InChIInChI=1S/C11H15NO5/c1-16-9(14)11(10(15)17-2)6-8(13)12-5-3-4-7(11)12/h7H,3-6H2,1-2H3
InChIKeyZKNJCNTWWXJEIT-UHFFFAOYSA-N
MW241.24 g/mol
LogP-0.29
Rot. Bonds2

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

dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate (PubChem CID 13171955) has the molecular formula C11H15NO5 and a molecular weight of 241.24 g/mol. Its IUPAC name is dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
PubChem CID13171955
Molecular FormulaC11H15NO5
Molecular Weight241.24 g/mol
Exact Mass241.10
IUPAC Namedimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC(=O)N2CCCC21
InChIInChI=1S/C11H15NO5/c1-16-9(14)11(10(15)17-2)6-8(13)12-5-3-4-7(11)12/h7H,3-6H2,1-2H3
InChIKeyZKNJCNTWWXJEIT-UHFFFAOYSA-N
XLogP-0.29
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.24
LogP ≤ 5-0.29
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
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 (1S,8S)-3-oxo-1,2,5,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11008581
methyl (1R,8R)-5-oxo-1,2,3,6,7,8-hexahydropyrrolizine-1-carboxylate
CID 11805401
methyl 3-oxohexahydro-1H-pyrrolizine-2-carboxylate
CID 24975222
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
ethyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 13535979
Methyl 5-oxohexahydro-1H-pyrrolizine-1-carboxylate
CID 13969939
3-methylpentyl 3,5-dioxo-2,6,7,8-tetrahydro-1H-pyrrolizine-2-carboxylate
CID 53815121

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate (CID 13171955) is dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC(=O)N2CCCC21.
What is the InChIKey of dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
The InChIKey is ZKNJCNTWWXJEIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO5/c1-16-9(14)11(10(15)17-2)6-8(13)12-5-3-4-7(11)12/h7H,3-6H2,1-2H3.
What are the key properties of dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate?
dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate has a molecular weight of 241.24 g/mol, XLogP of -0.29, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate is sourced from PubChem (CID 13171955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).