[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

C22H21N3O7 — CID 2397022

IUPAC[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O7/c1-14(25-19(27)15-5-2-3-6-16(15)20(25)28)22(30)32-13-18(26)23-8-10-24(11-9-23)21(29)17-7-4-12-31-17/h2-7,12,14H,8-11,13H2,1H3/t14-/m0/s1
InChIKeyNNIVXPYDTVIMCP-AWEZNQCLSA-N
MW439.42 g/mol
LogP0.79
Rot. Bonds5

About [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate

[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (PubChem CID 2397022) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.

Molecular Properties

Compound Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
PubChem CID2397022
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
SMILESC[C@@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H21N3O7/c1-14(25-19(27)15-5-2-3-6-16(15)20(25)28)22(30)32-13-18(26)23-8-10-24(11-9-23)21(29)17-7-4-12-31-17/h2-7,12,14H,8-11,13H2,1H3/t14-/m0/s1
InChIKeyNNIVXPYDTVIMCP-AWEZNQCLSA-N
XLogP0.79
TPSA117.44 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 50.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-oxo-2-pyrrolidin-1-ylethyl) (2R)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2360486
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 40551967
2-oxopropyl 2-(1,3-dioxoisoindol-2-yl)propanoate
CID 42970136
[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 8926353
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 4-hydroxybenzoate
CID 2388350
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2-(2-fluorophenyl)acetate
CID 2336332
[2-(furan-2-ylmethylamino)-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate
CID 2363987
1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(2-hydroxyphenoxy)ethanone
CID 2360096
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 9,10,10-trioxothioxanthene-3-carboxylate
CID 2419646
1-[4-(furan-2-carbonyl)piperazin-1-yl]-4-methyl-3-phenylpentan-1-one
CID 110316558
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] thiophene-2-carboxylate
CID 2355144
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] 2,5-dimethylbenzoate
CID 2519893

Frequently Asked Questions

What is the IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The IUPAC name of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate (CID 2397022) is [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate.
What is the SMILES notation for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The canonical SMILES for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is C[C@@H](C(=O)OCC(=O)N1CCN(C(=O)c2ccco2)CC1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
The InChIKey is NNIVXPYDTVIMCP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-14(25-19(27)15-5-2-3-6-16(15)20(25)28)22(30)32-13-18(26)23-8-10-24(11-9-23)21(29)17-7-4-12-31-17/h2-7,12,14H,8-11,13H2,1H3/t14-/m0/s1.
What are the key properties of [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate?
[2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate has a molecular weight of 439.42 g/mol, XLogP of 0.79, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(furan-2-carbonyl)piperazin-1-yl]-2-oxoethyl] (2S)-2-(1,3-dioxoisoindol-2-yl)propanoate is sourced from PubChem (CID 2397022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).