1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

C15H23NO5 — CID 20980895

IUPAC1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC(C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3
InChIKeyDYXYXMNXNHISKL-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.28
Rot. Bonds4

About 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (PubChem CID 20980895) has the molecular formula C15H23NO5 and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
PubChem CID20980895
Molecular FormulaC15H23NO5
Molecular Weight297.35 g/mol
Exact Mass297.16
IUPAC Name1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate
SMILESC=CCC1CC(C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3
InChIKeyDYXYXMNXNHISKL-UHFFFAOYSA-N
XLogP2.28
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate (CID 20980895) is 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is C=CCC1CC(C(=O)OCC)N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
The InChIKey is DYXYXMNXNHISKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO5/c1-6-8-10-9-11(13(18)20-7-2)16(12(10)17)14(19)21-15(3,4)5/h6,10-11H,1,7-9H2,2-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate has a molecular weight of 297.35 g/mol, XLogP of 2.28, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 5-oxo-4-prop-2-enylpyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 20980895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).