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

C13H17NO6 — CID 15755510

IUPAC2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(C)COC(=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO6/c1-9(2)8-19-13(18)20-12(17)4-3-7-14-10(15)5-6-11(14)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPVPJPLYPTBAKQR-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.03
Rot. Bonds6

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

2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate (PubChem CID 15755510) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate.

Molecular Properties

Compound Name2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
PubChem CID15755510
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Name2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate
SMILESCC(C)COC(=O)OC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H17NO6/c1-9(2)8-19-13(18)20-12(17)4-3-7-14-10(15)5-6-11(14)16/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyPVPJPLYPTBAKQR-UHFFFAOYSA-N
XLogP1.03
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'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
N-Maleoyl-5-NH2butyric acid,Et ester
CID 23274068
1-[4-(Methoxymethoxy)butyl]pyrrole-2,5-dione
CID 59811752
Butyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69336081
Propyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337299
3-Methylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69337763
Pentyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 69338003
4-[4-(2,5-Dioxopyrrol-1-yl)-3-methylbutanoyl]oxybutyl 4-(2,5-dioxopyrrol-1-yl)-3-methylbutanoate
CID 89505456
2,2-Dimethylpropyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622801
Pentan-3-yl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622868
4-Methylpentan-2-yl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622898
3,3-Dimethylbutyl 4-(2,5-dioxopyrrol-1-yl)butanoate
CID 89622906

Frequently Asked Questions

What is the IUPAC name of 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The IUPAC name of 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate (CID 15755510) is 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate.
What is the SMILES notation for 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The canonical SMILES for 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate is CC(C)COC(=O)OC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
The InChIKey is PVPJPLYPTBAKQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-9(2)8-19-13(18)20-12(17)4-3-7-14-10(15)5-6-11(14)16/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate?
2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate has a molecular weight of 283.28 g/mol, XLogP of 1.03, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropoxycarbonyl 4-(2,5-dioxopyrrol-1-yl)butanoate is sourced from PubChem (CID 15755510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).