tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate

C17H20N2O6 — CID 118673071

IUPACtert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)9-4-11(19-14(22)7-8-15(19)23)10-18-12(20)5-6-13(18)21/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAGCVZFJNHAJAGL-UHFFFAOYSA-N
MW348.36 g/mol
LogP0.33
Rot. Bonds6

About tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate

tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate (PubChem CID 118673071) has the molecular formula C17H20N2O6 and a molecular weight of 348.36 g/mol. Its IUPAC name is tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate.

Molecular Properties

Compound Nametert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
PubChem CID118673071
Molecular FormulaC17H20N2O6
Molecular Weight348.36 g/mol
Exact Mass348.13
IUPAC Nametert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate
SMILESCC(C)(C)OC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O
InChIInChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)9-4-11(19-14(22)7-8-15(19)23)10-18-12(20)5-6-13(18)21/h5-8,11H,4,9-10H2,1-3H3
InChIKeyAGCVZFJNHAJAGL-UHFFFAOYSA-N
XLogP0.33
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 50.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The IUPAC name of tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate (CID 118673071) is tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate.
What is the SMILES notation for tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The canonical SMILES for tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate is CC(C)(C)OC(=O)CCC(CN1C(=O)C=CC1=O)N1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
The InChIKey is AGCVZFJNHAJAGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O6/c1-17(2,3)25-16(24)9-4-11(19-14(22)7-8-15(19)23)10-18-12(20)5-6-13(18)21/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate?
tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate has a molecular weight of 348.36 g/mol, XLogP of 0.33, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-bis(2,5-dioxopyrrol-1-yl)pentanoate is sourced from PubChem (CID 118673071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).