tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate

C15H15NO5 — CID 139743960

IUPACtert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)ON1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-15(2,3)20-14(19)21-16-12(17)9-11(13(16)18)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyUXCBQFLPGBLUDZ-UHFFFAOYSA-N
MW289.29 g/mol
LogP2.31
Rot. Bonds2

About tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate

tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate (PubChem CID 139743960) has the molecular formula C15H15NO5 and a molecular weight of 289.29 g/mol. Its IUPAC name is tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate.

Molecular Properties

Compound Nametert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate
PubChem CID139743960
Molecular FormulaC15H15NO5
Molecular Weight289.29 g/mol
Exact Mass289.10
IUPAC Nametert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate
SMILESCC(C)(C)OC(=O)ON1C(=O)C=C(c2ccccc2)C1=O
InChIInChI=1S/C15H15NO5/c1-15(2,3)20-14(19)21-16-12(17)9-11(13(16)18)10-7-5-4-6-8-10/h4-9H,1-3H3
InChIKeyUXCBQFLPGBLUDZ-UHFFFAOYSA-N
XLogP2.31
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.29
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate?
The IUPAC name of tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate (CID 139743960) is tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate.
What is the SMILES notation for tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate?
The canonical SMILES for tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate is CC(C)(C)OC(=O)ON1C(=O)C=C(c2ccccc2)C1=O.
What is the InChIKey of tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate?
The InChIKey is UXCBQFLPGBLUDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5/c1-15(2,3)20-14(19)21-16-12(17)9-11(13(16)18)10-7-5-4-6-8-10/h4-9H,1-3H3.
What are the key properties of tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate?
tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate has a molecular weight of 289.29 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2,5-dioxo-3-phenylpyrrol-1-yl) carbonate is sourced from PubChem (CID 139743960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).