tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate

C16H28N4O4 — CID 146583045

IUPACtert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cn1cccc1)C(=O)NCCOCCN
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)19-13(12-20-8-4-5-9-20)14(21)18-7-11-23-10-6-17/h4-5,8-9,13H,6-7,10-12,17H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyAYELKTKKQZFQPC-UHFFFAOYSA-N
MW340.42 g/mol
LogP0.47
Rot. Bonds9

About tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate

tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate (PubChem CID 146583045) has the molecular formula C16H28N4O4 and a molecular weight of 340.42 g/mol. Its IUPAC name is tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate
PubChem CID146583045
Molecular FormulaC16H28N4O4
Molecular Weight340.42 g/mol
Exact Mass340.21
IUPAC Nametert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC(Cn1cccc1)C(=O)NCCOCCN
InChIInChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)19-13(12-20-8-4-5-9-20)14(21)18-7-11-23-10-6-17/h4-5,8-9,13H,6-7,10-12,17H2,1-3H3,(H,18,21)(H,19,22)
InChIKeyAYELKTKKQZFQPC-UHFFFAOYSA-N
XLogP0.47
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 5-[2-(2-aminoethoxy)ethylamino]-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxopentanoate;ethane
CID 145199356
tert-butyl N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]carbamate
CID 159460097
tert-butyl N-[(2S)-1-(2-aminoethylamino)-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 10800508
tert-butyl N-[1-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-[3,4-bis[(2-methylpropan-2-yl)oxycarbonylamino]butylsulfanyl]-1-oxobutan-2-yl]carbamate
CID 176682074
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
tert-butyl N-[2-[2-[2-(3-aminopropanoylamino)ethoxy]ethoxy]ethyl]carbamate
CID 166726831
tert-butyl N-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154659295
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289
tert-butyl N-[3-(2-aminoethoxy)propyl]carbamate
CID 87187149
tert-butyl N-[(2S)-4-amino-1-(4-aminobutylamino)-1,4-dioxobutan-2-yl]carbamate
CID 10566282
tert-butyl N-[2-(2-aminoethoxy)ethylamino]carbamate
CID 150569720
1-[2-[2-(2-aminoethoxy)ethoxy]ethyl]pyrrole-2,5-dione;tert-butyl N-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]carbamate
CID 162148016

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate (CID 146583045) is tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate is CC(C)(C)OC(=O)NC(Cn1cccc1)C(=O)NCCOCCN.
What is the InChIKey of tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate?
The InChIKey is AYELKTKKQZFQPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O4/c1-16(2,3)24-15(22)19-13(12-20-8-4-5-9-20)14(21)18-7-11-23-10-6-17/h4-5,8-9,13H,6-7,10-12,17H2,1-3H3,(H,18,21)(H,19,22).
What are the key properties of tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate?
tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate has a molecular weight of 340.42 g/mol, XLogP of 0.47, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-(2-aminoethoxy)ethylamino]-1-oxo-3-pyrrol-1-ylpropan-2-yl]carbamate is sourced from PubChem (CID 146583045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).