(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione

C18H15BrN2O4 — CID 1118659

IUPAC(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](NCc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C18H15BrN2O4/c19-12-2-1-3-13(7-12)21-17(22)8-14(18(21)23)20-9-11-4-5-15-16(6-11)25-10-24-15/h1-7,14,20H,8-10H2/t14-/m1/s1
InChIKeyBVSFUMVOSNOWCE-CQSZACIVSA-N
MW403.23 g/mol
LogP2.60
Rot. Bonds4

About (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione

(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione (PubChem CID 1118659) has the molecular formula C18H15BrN2O4 and a molecular weight of 403.23 g/mol. Its IUPAC name is (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
PubChem CID1118659
Molecular FormulaC18H15BrN2O4
Molecular Weight403.23 g/mol
Exact Mass402.02
IUPAC Name(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione
SMILESO=C1C[C@@H](NCc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Br)c1
InChIInChI=1S/C18H15BrN2O4/c19-12-2-1-3-13(7-12)21-17(22)8-14(18(21)23)20-9-11-4-5-15-16(6-11)25-10-24-15/h1-7,14,20H,8-10H2/t14-/m1/s1
InChIKeyBVSFUMVOSNOWCE-CQSZACIVSA-N
XLogP2.60
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.23
LogP ≤ 52.60
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

(3S)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-ethoxyphenyl)pyrrolidine-2,5-dione
CID 1365605
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-butoxyphenyl)pyrrolidine-2,5-dione
CID 2273409
ethyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2877197
3-(1,3-benzodioxol-5-ylmethylamino)-1-[4-(1,3-benzoxazol-2-yl)phenyl]pyrrolidine-2,5-dione
CID 5066691
3-(1,3-benzodioxol-5-ylmethylamino)-1-(4-hexoxyphenyl)pyrrolidine-2,5-dione
CID 2858303
butyl 4-[3-(1,3-benzodioxol-5-ylmethylamino)-2,5-dioxopyrrolidin-1-yl]benzoate
CID 2937089
(3R)-3-[(3-fluorophenyl)methylamino]-1-phenylpyrrolidine-2,5-dione
CID 1311152
(3S)-1-(3-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
CID 792666
(3R)-1-(3-chlorophenyl)-3-(pyridin-4-ylmethylamino)pyrrolidine-2,5-dione
CID 792662
[(3R)-1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-(1,3-benzodioxol-5-ylmethyl)azanium
CID 2243481
1-(3-bromophenyl)-3-(4-methoxyanilino)pyrrolidine-2,5-dione
CID 2858838
4-[[[(3R)-1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]amino]methyl]benzenesulfonamide
CID 1118623

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione?
The IUPAC name of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione (CID 1118659) is (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione is O=C1C[C@@H](NCc2ccc3c(c2)OCO3)C(=O)N1c1cccc(Br)c1.
What is the InChIKey of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione?
The InChIKey is BVSFUMVOSNOWCE-CQSZACIVSA-N. The full InChI is InChI=1S/C18H15BrN2O4/c19-12-2-1-3-13(7-12)21-17(22)8-14(18(21)23)20-9-11-4-5-15-16(6-11)25-10-24-15/h1-7,14,20H,8-10H2/t14-/m1/s1.
What are the key properties of (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione?
(3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione has a molecular weight of 403.23 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(1,3-benzodioxol-5-ylmethylamino)-1-(3-bromophenyl)pyrrolidine-2,5-dione is sourced from PubChem (CID 1118659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).