ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate

C20H24BrN3O5 — CID 46532388

IUPACethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C20H24BrN3O5/c1-2-29-20(28)23-10-7-14(8-11-23)22-17(25)4-3-9-24-18(26)15-6-5-13(21)12-16(15)19(24)27/h5-6,12,14H,2-4,7-11H2,1H3,(H,22,25)
InChIKeyPJZXTTJSUFLPTE-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.56
Rot. Bonds6

About ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate

ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate (PubChem CID 46532388) has the molecular formula C20H24BrN3O5 and a molecular weight of 466.33 g/mol. Its IUPAC name is ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
PubChem CID46532388
Molecular FormulaC20H24BrN3O5
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Nameethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1
InChIInChI=1S/C20H24BrN3O5/c1-2-29-20(28)23-10-7-14(8-11-23)22-17(25)4-3-9-24-18(26)15-6-5-13(21)12-16(15)19(24)27/h5-6,12,14H,2-4,7-11H2,1H3,(H,22,25)
InChIKeyPJZXTTJSUFLPTE-UHFFFAOYSA-N
XLogP2.56
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanamide
CID 46540341
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-cyclooctylbutanamide
CID 36597584
prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 108562084
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-methoxybutanamide
CID 33101260
ethyl 4-[[2-(5-chloro-1,3-dioxoisoindol-2-yl)acetyl]amino]piperidine-1-carboxylate
CID 113201492
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119413337
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-(3-butoxypropyl)butanamide
CID 27682905
N'-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoyl]-4-ethoxybenzohydrazide
CID 30436437
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[cyclopropyl-(4-methylphenyl)methyl]butanamide
CID 55477930
N-[1-(3-chloropropanoyl)piperidin-4-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108562077

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate (CID 46532388) is ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The InChIKey is PJZXTTJSUFLPTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5/c1-2-29-20(28)23-10-7-14(8-11-23)22-17(25)4-3-9-24-18(26)15-6-5-13(21)12-16(15)19(24)27/h5-6,12,14H,2-4,7-11H2,1H3,(H,22,25).
What are the key properties of ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate has a molecular weight of 466.33 g/mol, XLogP of 2.56, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 46532388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).