2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride

C16H19BrClN3O3 — CID 119413337

IUPAC2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C16H18BrN3O3.ClH/c17-10-3-4-12-13(8-10)16(23)20(15(12)22)6-1-2-14(21)19-7-5-11(18)9-19;/h3-4,8,11H,1-2,5-7,9,18H2;1H/t11-;/m1./s1
InChIKeyNUIWNUZPARFBQM-RFVHGSKJSA-N
MW416.70 g/mol
LogP1.81
Rot. Bonds4

About 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride

2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride (PubChem CID 119413337) has the molecular formula C16H19BrClN3O3 and a molecular weight of 416.70 g/mol. Its IUPAC name is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
PubChem CID119413337
Molecular FormulaC16H19BrClN3O3
Molecular Weight416.70 g/mol
Exact Mass415.03
IUPAC Name2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
SMILESCl.N[C@@H]1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1
InChIInChI=1S/C16H18BrN3O3.ClH/c17-10-3-4-12-13(8-10)16(23)20(15(12)22)6-1-2-14(21)19-7-5-11(18)9-19;/h3-4,8,11H,1-2,5-7,9,18H2;1H/t11-;/m1./s1
InChIKeyNUIWNUZPARFBQM-RFVHGSKJSA-N
XLogP1.81
TPSA83.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.70
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride with MolForge

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Related Compounds

5-bromo-2-[4-oxo-4-(4-propanoylpiperazin-1-yl)butyl]isoindole-1,3-dione
CID 108536809
2-[2-[3-(aminomethyl)pyrrolidin-1-yl]-2-oxoethyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119485488
2-[4-[2-(aminomethyl)pyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride
CID 119634504
2-[2-[(3R)-3-aminopyrrolidin-1-yl]-2-oxoethyl]-5-methylisoindole-1,3-dione;hydrochloride
CID 119410513
5-bromo-2-[3-[3-(dimethylamino)piperidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
CID 56560672
5-bromo-2-[4-[4-(4-methylbenzoyl)piperazin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 39571359
5-bromo-2-[4-(2-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192237
5-[(3R)-3-aminopyrrolidine-1-carbonyl]-2-butylisoindole-1,3-dione
CID 119412569
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 46532388
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanamide
CID 46540341
2-[4-[3-(hydroxymethyl)piperidin-1-yl]-4-oxobutyl]isoindole-1,3-dione
CID 110294886
5-methyl-2-[4-(3-methylpiperidin-1-yl)-4-oxobutyl]isoindole-1,3-dione
CID 51192106

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride (CID 119413337) is 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride is Cl.N[C@@H]1CCN(C(=O)CCCN2C(=O)c3ccc(Br)cc3C2=O)C1.
What is the InChIKey of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
The InChIKey is NUIWNUZPARFBQM-RFVHGSKJSA-N. The full InChI is InChI=1S/C16H18BrN3O3.ClH/c17-10-3-4-12-13(8-10)16(23)20(15(12)22)6-1-2-14(21)19-7-5-11(18)9-19;/h3-4,8,11H,1-2,5-7,9,18H2;1H/t11-;/m1./s1.
What are the key properties of 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride?
2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride has a molecular weight of 416.70 g/mol, XLogP of 1.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3R)-3-aminopyrrolidin-1-yl]-4-oxobutyl]-5-bromoisoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 119413337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).