[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

C16H19BrN2O5 — CID 2414395

IUPAC[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NCCCN1CCCC1=O
InChIInChI=1S/C16H19BrN2O5/c17-13-6-4-12(24-13)5-7-16(22)23-11-14(20)18-8-2-10-19-9-1-3-15(19)21/h4-7H,1-3,8-11H2,(H,18,20)/b7-5+
InChIKeyQTTYEJFFKZSBBG-FNORWQNLSA-N
MW399.24 g/mol
LogP1.73
Rot. Bonds8

About [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate

[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (PubChem CID 2414395) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
PubChem CID2414395
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
SMILESO=C(COC(=O)/C=C/c1ccc(Br)o1)NCCCN1CCCC1=O
InChIInChI=1S/C16H19BrN2O5/c17-13-6-4-12(24-13)5-7-16(22)23-11-14(20)18-8-2-10-19-9-1-3-15(19)21/h4-7H,1-3,8-11H2,(H,18,20)/b7-5+
InChIKeyQTTYEJFFKZSBBG-FNORWQNLSA-N
XLogP1.73
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(propylamino)ethyl] (E)-3-(5-methylfuran-2-yl)prop-2-enoate
CID 2477385
[2-(Cyclohexylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2360500
[2-(cyclohexylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2365597
[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 5962033
[2-Oxo-2-(oxolan-2-ylmethylamino)ethyl] 5-bromofuran-2-carboxylate
CID 4603678
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 8151426
(E)-3-(5-bromofuran-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide;hydrochloride
CID 16195961
[2-(3-Methylbutylamino)-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 2122730
[2-[2-[[2-(5-Bromofuran-2-carbonyl)oxyacetyl]amino]ethylamino]-2-oxoethyl] 5-bromofuran-2-carboxylate
CID 16522506
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2367610
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate
CID 2464659
(E)-3-(5-bromofuran-2-yl)-N-(3-morpholin-4-ylpropyl)prop-2-enamide chloride
CID 45107133

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The IUPAC name of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate (CID 2414395) is [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate.
What is the SMILES notation for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The canonical SMILES for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is O=C(COC(=O)/C=C/c1ccc(Br)o1)NCCCN1CCCC1=O.
What is the InChIKey of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
The InChIKey is QTTYEJFFKZSBBG-FNORWQNLSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-13-6-4-12(24-13)5-7-16(22)23-11-14(20)18-8-2-10-19-9-1-3-15(19)21/h4-7H,1-3,8-11H2,(H,18,20)/b7-5+.
What are the key properties of [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate?
[2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate has a molecular weight of 399.24 g/mol, XLogP of 1.73, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[3-(2-oxopyrrolidin-1-yl)propylamino]ethyl] (E)-3-(5-bromofuran-2-yl)prop-2-enoate is sourced from PubChem (CID 2414395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).