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

C13H19N3O6 — CID 53250843

IUPACtert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)15-21-8-9(17)14-6-7-16-10(18)4-5-11(16)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyRUAACUSMGYNKKI-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.52
Rot. Bonds6

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

tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (PubChem CID 53250843) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
PubChem CID53250843
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nametert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)15-21-8-9(17)14-6-7-16-10(18)4-5-11(16)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,20)
InChIKeyRUAACUSMGYNKKI-UHFFFAOYSA-N
XLogP-0.52
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-Boc-2-Maleimidoethylamine
CID 4176840
ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 17857432
Mal-PEG2-NH-Boc
CID 44598272
tert-Butyl (2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethyl)carbamate
CID 54003304
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-(methylaminooxy)acetamide
CID 59741601
tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 59741608
2-methylpropyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 67860202
Tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
CID 87143689
[2-[2-(2,5-Dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
CID 87770559
butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 88560257
methyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 89884093
tert-butyl 2-((2-(2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethoxy)ethyl)amino)-2-oxoethoxycarbamate
CID 90189847

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (CID 53250843) is tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is RUAACUSMGYNKKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-13(2,3)22-12(20)15-21-8-9(17)14-6-7-16-10(18)4-5-11(16)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,15,20).
What are the key properties of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 313.31 g/mol, XLogP of -0.52, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 53250843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).