tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate

C14H21N3O6 — CID 59741608

IUPACtert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCC1=CC(=O)N(CCNC(=O)CONC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21N3O6/c1-9-7-11(19)17(12(9)20)6-5-15-10(18)8-22-16-13(21)23-14(2,3)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,16,21)
InChIKeyWHOYYYFOHOVYGK-UHFFFAOYSA-N
MW327.34 g/mol
LogP-0.13
Rot. Bonds6

About tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate

tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (PubChem CID 59741608) has the molecular formula C14H21N3O6 and a molecular weight of 327.34 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
PubChem CID59741608
Molecular FormulaC14H21N3O6
Molecular Weight327.34 g/mol
Exact Mass327.14
IUPAC Nametert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCC1=CC(=O)N(CCNC(=O)CONC(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C14H21N3O6/c1-9-7-11(19)17(12(9)20)6-5-15-10(18)8-22-16-13(21)23-14(2,3)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,16,21)
InChIKeyWHOYYYFOHOVYGK-UHFFFAOYSA-N
XLogP-0.13
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 5-0.13
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (CID 59741608) is tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is CC1=CC(=O)N(CCNC(=O)CONC(=O)OC(C)(C)C)C1=O.
What is the InChIKey of tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is WHOYYYFOHOVYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O6/c1-9-7-11(19)17(12(9)20)6-5-15-10(18)8-22-16-13(21)23-14(2,3)4/h7H,5-6,8H2,1-4H3,(H,15,18)(H,16,21).
What are the key properties of tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 327.34 g/mol, XLogP of -0.13, 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-(3-methyl-2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 59741608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).