[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

C20H25NO7 — CID 6453945

IUPAC[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCN2CC=C(COOC(=O)C3=C(C)OC(=O)C3C)C12
InChIInChI=1S/C20H25NO7/c1-5-11(2)18(22)27-15-7-9-21-8-6-14(17(15)21)10-25-28-20(24)16-12(3)19(23)26-13(16)4/h5-6,12,15,17H,7-10H2,1-4H3/b11-5+
InChIKeyISIFDJDPTKJCQL-VZUCSPMQSA-N
MW391.42 g/mol
LogP1.82
Rot. Bonds6

About [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate

[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate (PubChem CID 6453945) has the molecular formula C20H25NO7 and a molecular weight of 391.42 g/mol. Its IUPAC name is [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate.

Molecular Properties

Compound Name[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
PubChem CID6453945
Molecular FormulaC20H25NO7
Molecular Weight391.42 g/mol
Exact Mass391.16
IUPAC Name[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate
SMILESC/C=C(\C)C(=O)OC1CCN2CC=C(COOC(=O)C3=C(C)OC(=O)C3C)C12
InChIInChI=1S/C20H25NO7/c1-5-11(2)18(22)27-15-7-9-21-8-6-14(17(15)21)10-25-28-20(24)16-12(3)19(23)26-13(16)4/h5-6,12,15,17H,7-10H2,1-4H3/b11-5+
InChIKeyISIFDJDPTKJCQL-VZUCSPMQSA-N
XLogP1.82
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.42
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate?
The IUPAC name of [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate (CID 6453945) is [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate.
What is the SMILES notation for [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate?
The canonical SMILES for [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate is C/C=C(\C)C(=O)OC1CCN2CC=C(COOC(=O)C3=C(C)OC(=O)C3C)C12.
What is the InChIKey of [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate?
The InChIKey is ISIFDJDPTKJCQL-VZUCSPMQSA-N. The full InChI is InChI=1S/C20H25NO7/c1-5-11(2)18(22)27-15-7-9-21-8-6-14(17(15)21)10-25-28-20(24)16-12(3)19(23)26-13(16)4/h5-6,12,15,17H,7-10H2,1-4H3/b11-5+.
What are the key properties of [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate?
[7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate has a molecular weight of 391.42 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[(3,5-dimethyl-2-oxo-3H-furan-4-carbonyl)peroxymethyl]-2,3,5,8-tetrahydro-1H-pyrrolizin-1-yl] (E)-2-methylbut-2-enoate is sourced from PubChem (CID 6453945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).