diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate

C13H16ClNO6 — CID 533806

IUPACdiethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(Cl)C(=O)N2C(=O)CCC21
InChIInChI=1S/C13H16ClNO6/c1-3-20-11(18)13(12(19)21-4-2)7-5-6-8(16)15(7)10(17)9(13)14/h7,9H,3-6H2,1-2H3
InChIKeyNFCJMBRORUZEDE-UHFFFAOYSA-N
MW317.73 g/mol
LogP0.24
Rot. Bonds4

About diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate

diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate (PubChem CID 533806) has the molecular formula C13H16ClNO6 and a molecular weight of 317.73 g/mol. Its IUPAC name is diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
PubChem CID533806
Molecular FormulaC13H16ClNO6
Molecular Weight317.73 g/mol
Exact Mass317.07
IUPAC Namediethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)C(Cl)C(=O)N2C(=O)CCC21
InChIInChI=1S/C13H16ClNO6/c1-3-20-11(18)13(12(19)21-4-2)7-5-6-8(16)15(7)10(17)9(13)14/h7,9H,3-6H2,1-2H3
InChIKeyNFCJMBRORUZEDE-UHFFFAOYSA-N
XLogP0.24
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.73
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 3-oxo-5,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
CID 13171955
3,5-Dioxo-pyrrolizidin-1,1-dicarboxylic acid, diethyl ester
CID 533619
diethyl 5-oxo-3,6,7,8-tetrahydro-2H-pyrrolizine-1,1-dicarboxylate
CID 102157176

Frequently Asked Questions

What is the IUPAC name of diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The IUPAC name of diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate (CID 533806) is diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate.
What is the SMILES notation for diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The canonical SMILES for diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate is CCOC(=O)C1(C(=O)OCC)C(Cl)C(=O)N2C(=O)CCC21.
What is the InChIKey of diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
The InChIKey is NFCJMBRORUZEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClNO6/c1-3-20-11(18)13(12(19)21-4-2)7-5-6-8(16)15(7)10(17)9(13)14/h7,9H,3-6H2,1-2H3.
What are the key properties of diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate?
diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate has a molecular weight of 317.73 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-chloro-3,5-dioxo-2,6,7,8-tetrahydropyrrolizine-1,1-dicarboxylate is sourced from PubChem (CID 533806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).