tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid

C13H19N3O6 — CID 87143689

IUPACtert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
SMILESCC(C)(C)N(OCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)16(12(20)21)22-8-9(17)14-6-7-15-10(18)4-5-11(15)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyDGHOJSIHCHNSND-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.26
Rot. Bonds6

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

tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid (PubChem CID 87143689) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
PubChem CID87143689
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Nametert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid
SMILESCC(C)(C)N(OCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O
InChIInChI=1S/C13H19N3O6/c1-13(2,3)16(12(20)21)22-8-9(17)14-6-7-15-10(18)4-5-11(15)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21)
InChIKeyDGHOJSIHCHNSND-UHFFFAOYSA-N
XLogP-0.26
TPSA116.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.26
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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Related Compounds

tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 53250843
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-(methylaminooxy)acetamide
CID 59741601
[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
1-[2-[2-(Tert-butylamino)ethyl-(2-hydroxyethyl)amino]ethyl]pyrrole-2,5-dione
CID 168747543

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The IUPAC name of tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid (CID 87143689) is tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid.
What is the SMILES notation for tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The canonical SMILES for tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid is CC(C)(C)N(OCC(=O)NCCN1C(=O)C=CC1=O)C(=O)O.
What is the InChIKey of tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
The InChIKey is DGHOJSIHCHNSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-13(2,3)16(12(20)21)22-8-9(17)14-6-7-15-10(18)4-5-11(15)19/h4-5H,6-8H2,1-3H3,(H,14,17)(H,20,21).
What are the key properties of tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid?
tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid has a molecular weight of 313.31 g/mol, XLogP of -0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamic acid is sourced from PubChem (CID 87143689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).