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

C17H27N3O8 — CID 90189852

IUPACtert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate
SMILESCC(C)(C)OC(=O)N(NCCOCCOCCN1C(=O)C=CC1=O)OCC=O
InChIInChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)20(27-11-8-21)18-6-9-25-12-13-26-10-7-19-14(22)4-5-15(19)23/h4-5,8,18H,6-7,9-13H2,1-3H3
InChIKeyPDOAVMOZTBFKRI-UHFFFAOYSA-N
MW401.42 g/mol
LogP-0.18
Rot. Bonds13

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

tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate (PubChem CID 90189852) has the molecular formula C17H27N3O8 and a molecular weight of 401.42 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate
PubChem CID90189852
Molecular FormulaC17H27N3O8
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate
SMILESCC(C)(C)OC(=O)N(NCCOCCOCCN1C(=O)C=CC1=O)OCC=O
InChIInChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)20(27-11-8-21)18-6-9-25-12-13-26-10-7-19-14(22)4-5-15(19)23/h4-5,8,18H,6-7,9-13H2,1-3H3
InChIKeyPDOAVMOZTBFKRI-UHFFFAOYSA-N
XLogP-0.18
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate (CID 90189852) is tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate is CC(C)(C)OC(=O)N(NCCOCCOCCN1C(=O)C=CC1=O)OCC=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate?
The InChIKey is PDOAVMOZTBFKRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)20(27-11-8-21)18-6-9-25-12-13-26-10-7-19-14(22)4-5-15(19)23/h4-5,8,18H,6-7,9-13H2,1-3H3.
What are the key properties of tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate?
tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate has a molecular weight of 401.42 g/mol, XLogP of -0.18, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate is sourced from PubChem (CID 90189852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).