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

C13H20N2O4 — CID 59709139

IUPACtert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-8-4-5-9-15-10(16)6-7-11(15)17/h6-7H,4-5,8-9H2,1-3H3,(H,14,18)
InChIKeyHVWFMVXISAYIGH-UHFFFAOYSA-N
MW268.31 g/mol
LogP1.22
Rot. Bonds5

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

tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate (PubChem CID 59709139) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate
PubChem CID59709139
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC Nametert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate
SMILESCC(C)(C)OC(=O)NCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-8-4-5-9-15-10(16)6-7-11(15)17/h6-7H,4-5,8-9H2,1-3H3,(H,14,18)
InChIKeyHVWFMVXISAYIGH-UHFFFAOYSA-N
XLogP1.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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)butyl]carbamate?
The IUPAC name of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate (CID 59709139) is tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate is CC(C)(C)OC(=O)NCCCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate?
The InChIKey is HVWFMVXISAYIGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-13(2,3)19-12(18)14-8-4-5-9-15-10(16)6-7-11(15)17/h6-7H,4-5,8-9H2,1-3H3,(H,14,18).
What are the key properties of tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate?
tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate has a molecular weight of 268.31 g/mol, XLogP of 1.22, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(2,5-dioxopyrrol-1-yl)butyl]carbamate is sourced from PubChem (CID 59709139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).