tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate

C13H19N3O5 — CID 86644087

IUPACtert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-14-9(17)5-4-8-16-10(18)6-7-11(16)19/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyLOHHUODDTGKTIJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP0.25
Rot. Bonds4

About tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate

tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate (PubChem CID 86644087) has the molecular formula C13H19N3O5 and a molecular weight of 297.31 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate
PubChem CID86644087
Molecular FormulaC13H19N3O5
Molecular Weight297.31 g/mol
Exact Mass297.13
IUPAC Nametert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate
SMILESCC(C)(C)OC(=O)NNC(=O)CCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-14-9(17)5-4-8-16-10(18)6-7-11(16)19/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyLOHHUODDTGKTIJ-UHFFFAOYSA-N
XLogP0.25
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate (CID 86644087) is tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate is CC(C)(C)OC(=O)NNC(=O)CCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate?
The InChIKey is LOHHUODDTGKTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O5/c1-13(2,3)21-12(20)15-14-9(17)5-4-8-16-10(18)6-7-11(16)19/h6-7H,4-5,8H2,1-3H3,(H,14,17)(H,15,20).
What are the key properties of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate?
tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate has a molecular weight of 297.31 g/mol, XLogP of 0.25, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]carbamate is sourced from PubChem (CID 86644087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).