3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate

C12H17NO6 — CID 54127615

IUPAC3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate
SMILESCC(C)(C)OOC(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO6/c1-12(2,3)19-18-11(16)17-8-4-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyNSCCDXWFIQNBOA-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.18
Rot. Bonds5

About 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate

3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate (PubChem CID 54127615) has the molecular formula C12H17NO6 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate.

Molecular Properties

Compound Name3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate
PubChem CID54127615
Molecular FormulaC12H17NO6
Molecular Weight271.27 g/mol
Exact Mass271.11
IUPAC Name3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate
SMILESCC(C)(C)OOC(=O)OCCCN1C(=O)C=CC1=O
InChIInChI=1S/C12H17NO6/c1-12(2,3)19-18-11(16)17-8-4-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3
InChIKeyNSCCDXWFIQNBOA-UHFFFAOYSA-N
XLogP1.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate?
The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate (CID 54127615) is 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate.
What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate?
The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate is CC(C)(C)OOC(=O)OCCCN1C(=O)C=CC1=O.
What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate?
The InChIKey is NSCCDXWFIQNBOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO6/c1-12(2,3)19-18-11(16)17-8-4-7-13-9(14)5-6-10(13)15/h5-6H,4,7-8H2,1-3H3.
What are the key properties of 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate?
3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate has a molecular weight of 271.27 g/mol, XLogP of 1.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,5-dioxopyrrol-1-yl)propyl (2-methylpropan-2-yl)oxy carbonate is sourced from PubChem (CID 54127615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).