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

C13H19N3O6 — CID 88560257

IUPACbutyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCCCCOC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O6/c1-2-3-8-21-13(20)15-22-9-10(17)14-6-7-16-11(18)4-5-12(16)19/h4-5H,2-3,6-9H2,1H3,(H,14,17)(H,15,20)
InChIKeyNZKVQCAFODBITB-UHFFFAOYSA-N
MW313.31 g/mol
LogP-0.51
Rot. Bonds9

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

butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (PubChem CID 88560257) has the molecular formula C13H19N3O6 and a molecular weight of 313.31 g/mol. Its IUPAC name is butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Namebutyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
PubChem CID88560257
Molecular FormulaC13H19N3O6
Molecular Weight313.31 g/mol
Exact Mass313.13
IUPAC Namebutyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
SMILESCCCCOC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H19N3O6/c1-2-3-8-21-13(20)15-22-9-10(17)14-6-7-16-11(18)4-5-12(16)19/h4-5H,2-3,6-9H2,1H3,(H,14,17)(H,15,20)
InChIKeyNZKVQCAFODBITB-UHFFFAOYSA-N
XLogP-0.51
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 17857432
tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 53250843
2-aminooxy-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]acetamide
CID 53250845
2-(2,5-dioxopyrrol-1-yl)ethyl N-butylcarbamate
CID 57736028
2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 59243770
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-(methylaminooxy)acetamide
CID 59741601
N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-2-methoxyacetamide
CID 59741607
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
2-(2,5-dioxopyrrol-1-yl)ethyl N-ethylcarbamate
CID 68928926
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

Frequently Asked Questions

What is the IUPAC name of butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate (CID 88560257) is butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is CCCCOC(=O)NOCC(=O)NCCN1C(=O)C=CC1=O.
What is the InChIKey of butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is NZKVQCAFODBITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O6/c1-2-3-8-21-13(20)15-22-9-10(17)14-6-7-16-11(18)4-5-12(16)19/h4-5H,2-3,6-9H2,1H3,(H,14,17)(H,15,20).
What are the key properties of butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate?
butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 313.31 g/mol, XLogP of -0.51, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 88560257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).