3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate

C13H19NO4 — CID 69337763

IUPAC3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(C)CCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)7-9-18-13(17)4-3-8-14-11(15)5-6-12(14)16/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyKWBRKPJZWMXVNK-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.28
Rot. Bonds7

About 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate

3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 69337763) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID69337763
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(C)CCOC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19NO4/c1-10(2)7-9-18-13(17)4-3-8-14-11(15)5-6-12(14)16/h5-6,10H,3-4,7-9H2,1-2H3
InChIKeyKWBRKPJZWMXVNK-UHFFFAOYSA-N
XLogP1.28
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.28
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

Methyl 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butanoate
CID 11629774
2-Methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 15755510
3-Methylbutyl 2-(2,5-dioxopyrrol-1-yl)butanoate
CID 21880423
4-(2,5-Dioxopyrrol-1-yl)butanoate
CID 22907752
Ethyl 1-prop-2-enoylpyrrolidine-3-carboxylate
CID 23034689
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
3-(3,4-Dimethyl-2,5-dioxopyrrol-1-yl)propyl 2-methylbutanoate
CID 23561574
4-(2,5-Dioxopyrrol-1-yl)butyl acetate
CID 54400420
2-(2,5-Dioxopyrrol-1-yl)ethyl 2-methylbutanoate
CID 59095400
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
3-Methylbutyl 6-(2,5-dioxopyrrol-1-yl)hexanoate
CID 69337426

Frequently Asked Questions

What is the IUPAC name of 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 69337763) is 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CC(C)CCOC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is KWBRKPJZWMXVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-10(2)7-9-18-13(17)4-3-8-14-11(15)5-6-12(14)16/h5-6,10H,3-4,7-9H2,1-2H3.
What are the key properties of 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 253.30 g/mol, XLogP of 1.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 69337763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).