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

C13H20N2O5 — CID 54003304

IUPACtert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(18)14-6-8-19-9-7-15-10(16)4-5-11(15)17/h4-5H,6-9H2,1-3H3,(H,14,18)
InChIKeyKNDCBMBMTMSFIB-UHFFFAOYSA-N
MW284.31 g/mol
LogP0.45
Rot. Bonds6

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

tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (PubChem CID 54003304) has the molecular formula C13H20N2O5 and a molecular weight of 284.31 g/mol. Its IUPAC name is tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
PubChem CID54003304
Molecular FormulaC13H20N2O5
Molecular Weight284.31 g/mol
Exact Mass284.14
IUPAC Nametert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCOCCN1C(=O)C=CC1=O
InChIInChI=1S/C13H20N2O5/c1-13(2,3)20-12(18)14-6-8-19-9-7-15-10(16)4-5-11(15)17/h4-5H,6-9H2,1-3H3,(H,14,18)
InChIKeyKNDCBMBMTMSFIB-UHFFFAOYSA-N
XLogP0.45
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[[(Z)-4-(ethoxycarbonylamino)-4-oxobut-2-enoyl]amino]acetate
CID 5358578
methyl 2-[[(E)-4-[(2-methylpropan-2-yl)oxycarbonylamino]but-2-enoyl]amino]acetate
CID 101716327
N-Boc-2-Maleimidoethylamine
CID 4176840
Tert-butyl N-[5-(2,5-dioxopyrrol-1-yl)pentyl]carbamate
CID 10612892
Mal-PEG2-NH-Boc
CID 44598272
tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethylamino]-2-oxoethoxy]carbamate
CID 53250843
2-(2,5-dioxopyrrol-1-yl)ethyl N-propan-2-ylcarbamate
CID 53658592
2-[[4-(2-Acetyloxyethylamino)-4-oxobut-2-enoyl]amino]ethyl acetate
CID 53887683
2-(2,5-dioxopyrrol-1-yl)ethyl N-butylcarbamate
CID 57736028
methyl N-[4-(2-methoxyethylamino)-4-oxobut-2-enoyl]carbamate
CID 58066867
2-[2-[methyl(propanoyl)amino]ethyl-propanoylamino]ethyl N-[2-(2,5-dioxopyrrol-1-yl)ethyl]carbamate
CID 59243770
2-(2,5-dioxopyrrol-1-yl)ethyl N-methylcarbamate
CID 59459669

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate (CID 54003304) is tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is CC(C)(C)OC(=O)NCCOCCN1C(=O)C=CC1=O.
What is the InChIKey of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?
The InChIKey is KNDCBMBMTMSFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O5/c1-13(2,3)20-12(18)14-6-8-19-9-7-15-10(16)4-5-11(15)17/h4-5H,6-9H2,1-3H3,(H,14,18).
What are the key properties of tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate?
tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate has a molecular weight of 284.31 g/mol, XLogP of 0.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethyl]carbamate is sourced from PubChem (CID 54003304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).