tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

C11H16N2O4 — CID 4176840

IUPACtert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-6-7-13-8(14)4-5-9(13)15/h4-5H,6-7H2,1-3H3,(H,12,16)
InChIKeySNYRFQCLCLMCCG-UHFFFAOYSA-N
MW240.26 g/mol
LogP0.44
Rot. Bonds3

About tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate

tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (PubChem CID 4176840) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
PubChem CID4176840
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Nametert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-6-7-13-8(14)4-5-9(13)15/h4-5H,6-7H2,1-3H3,(H,12,16)
InChIKeySNYRFQCLCLMCCG-UHFFFAOYSA-N
XLogP0.44
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 50.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate (CID 4176840) is tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is CC(C)(C)OC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
The InChIKey is SNYRFQCLCLMCCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,3)17-10(16)12-6-7-13-8(14)4-5-9(13)15/h4-5H,6-7H2,1-3H3,(H,12,16).
What are the key properties of tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate?
tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate has a molecular weight of 240.26 g/mol, XLogP of 0.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate is sourced from PubChem (CID 4176840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).