propyl 4-(2,5-dioxopyrrol-1-yl)butanoate

C11H15NO4 — CID 69337299

IUPACpropyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-2-8-16-11(15)4-3-7-12-9(13)5-6-10(12)14/h5-6H,2-4,7-8H2,1H3
InChIKeyQNHCDCOEOJOEEN-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.64
Rot. Bonds6

About propyl 4-(2,5-dioxopyrrol-1-yl)butanoate

propyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69337299) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is propyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Namepropyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69337299
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Namepropyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCCCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H15NO4/c1-2-8-16-11(15)4-3-7-12-9(13)5-6-10(12)14/h5-6H,2-4,7-8H2,1H3
InChIKeyQNHCDCOEOJOEEN-UHFFFAOYSA-N
XLogP0.64
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Maleimidobutyric Acid
CID 3404904
Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
Sodium 4-maleimidobutyrate
CID 121347902
ethyl (E)-4-oxo-4-(2-oxopyrrolidin-1-yl)but-2-enoate
CID 101480461
ethyl 3-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)propanoate
CID 11171588
2-Methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 15755510
4-Ethoxybutyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 17857411
2-Ethoxyethyl 3-(2,5-dioxopyrrol-1-yl)propanoate
CID 17857425
1-(2,5-Dioxopyrrol-1-yl)ethyl acetate
CID 17973877
1-(4-Methoxybutyl)pyrrole-2,5-dione
CID 19421210
3-(2,5-Dioxopyrrol-1-yl)propyl acetate
CID 19748567
Thionitroso 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 21351005

Frequently Asked Questions

What is the IUPAC name of propyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of propyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69337299) is propyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for propyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for propyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CCCOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of propyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is QNHCDCOEOJOEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-8-16-11(15)4-3-7-12-9(13)5-6-10(12)14/h5-6H,2-4,7-8H2,1H3.
What are the key properties of propyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
propyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 225.24 g/mol, XLogP of 0.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69337299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).