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

C17H27N3O8 — CID 90189847

IUPACtert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)19-27-12-13(21)18-6-8-25-10-11-26-9-7-20-14(22)4-5-15(20)23/h4-5H,6-12H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyDUNOBDSRBRLVPP-UHFFFAOYSA-N
MW401.42 g/mol
LogP-0.48
Rot. Bonds12

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

tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate (PubChem CID 90189847) 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-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
PubChem CID90189847
Molecular FormulaC17H27N3O8
Molecular Weight401.42 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate
SMILESCC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)19-27-12-13(21)18-6-8-25-10-11-26-9-7-20-14(22)4-5-15(20)23/h4-5H,6-12H2,1-3H3,(H,18,21)(H,19,24)
InChIKeyDUNOBDSRBRLVPP-UHFFFAOYSA-N
XLogP-0.48
TPSA132.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

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Related Compounds

Mal-PEG2-NH-Boc
CID 44598272
tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 53250843
tert-Butyl (2-(2-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)ethoxy)ethyl)carbamate
CID 54003304
2-methoxyethyl N-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]oxyethoxy]ethyl]carbamate
CID 58340972
tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-N-(2-oxoethoxy)carbamate
CID 90189852
tert-butyl (23-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)-2,11,20-trioxo-6,9,15,18-tetraoxa-3,12,21-triazatricosyl)oxycarbamate
CID 90196799
tert-butyl N-[2-[2-[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]ethoxy]ethoxy]ethyl]carbamate
CID 117963081
tert-butyl N-[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]-2-oxoethoxy]carbamate
CID 121329526
tert-butyl N-[2-[2-[2-[[(E)-pent-2-enoyl]amino]ethoxy]ethoxy]ethoxy]carbamate
CID 129175449
2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl N-ethylcarbamate
CID 130351418
tert-butyl N-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethyl]carbamate
CID 130454113
tert-butyl N-[2-[2-[2-[2-[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 130454200

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The IUPAC name of tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate (CID 90189847) is tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate is CC(C)(C)OC(=O)NOCC(=O)NCCOCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
The InChIKey is DUNOBDSRBRLVPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O8/c1-17(2,3)28-16(24)19-27-12-13(21)18-6-8-25-10-11-26-9-7-20-14(22)4-5-15(20)23/h4-5H,6-12H2,1-3H3,(H,18,21)(H,19,24).
What are the key properties of tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate?
tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate has a molecular weight of 401.42 g/mol, XLogP of -0.48, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethylamino]-2-oxoethoxy]carbamate is sourced from PubChem (CID 90189847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).