(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

C18H20BrNO3 — CID 44533244

IUPAC(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H20BrNO3/c1-18(2,3)14-9-12(21)8-13-15(14)17(23)20(16(13)22)11-6-4-10(19)5-7-11/h4-7,13-15H,8-9H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyUVIDUHKAZUKBOT-LWEDLAQUSA-N
MW378.27 g/mol
LogP3.58
Rot. Bonds1

About (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione

(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (PubChem CID 44533244) has the molecular formula C18H20BrNO3 and a molecular weight of 378.27 g/mol. Its IUPAC name is (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.

Molecular Properties

Compound Name(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
PubChem CID44533244
Molecular FormulaC18H20BrNO3
Molecular Weight378.27 g/mol
Exact Mass377.06
IUPAC Name(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione
SMILESCC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12
InChIInChI=1S/C18H20BrNO3/c1-18(2,3)14-9-12(21)8-13-15(14)17(23)20(16(13)22)11-6-4-10(19)5-7-11/h4-7,13-15H,8-9H2,1-3H3/t13-,14?,15-/m0/s1
InChIKeyUVIDUHKAZUKBOT-LWEDLAQUSA-N
XLogP3.58
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.27
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R,6S)-4-(4-bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 44392243
2-(3-bromo-4-methylphenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2844277
2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2855106
(1S,2S)-5'-bromo-2-pentanoyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956436
2-(4-bromophenyl)-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 2844343
4-(4-Bromo-3-methylphenyl)-4-azatricyclo[5.2.2.02,6]undec-8-ene-3,5-dione
CID 49823427
5'-Bromo-2-hexanoyl-spiro[cyclopropane-1,3'-indoline]-2'-one
CID 15956439
1-(4-Bromophenyl)-3-(2-oxocyclohexyl)pyrrolidine-2,5-dione
CID 75989853
3-(2-Oxocyclohexyl)-1-phenylpyrrolidine-2,5-dione
CID 132583648
3-(5-Methyl-2-oxocyclohexyl)-1-phenylpyrrolidine-2,5-dione
CID 162676470
2-(4-bromophenyl)hexahydro-4,6-ethenocyclopropa[f]isoindole-1,3(2H,3aH)-dione
CID 2829572
4-isopropyl-7-methyl-2-phenyl-3a,4,7,7a-tetrahydro-1H-4,7-ethanoisoindole-1,3(2H)-dione
CID 4111172

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The IUPAC name of (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione (CID 44533244) is (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione.
What is the SMILES notation for (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The canonical SMILES for (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is CC(C)(C)C1CC(=O)C[C@@H]2C(=O)N(c3ccc(Br)cc3)C(=O)[C@H]12.
What is the InChIKey of (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
The InChIKey is UVIDUHKAZUKBOT-LWEDLAQUSA-N. The full InChI is InChI=1S/C18H20BrNO3/c1-18(2,3)14-9-12(21)8-13-15(14)17(23)20(16(13)22)11-6-4-10(19)5-7-11/h4-7,13-15H,8-9H2,1-3H3/t13-,14?,15-/m0/s1.
What are the key properties of (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione?
(3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione has a molecular weight of 378.27 g/mol, XLogP of 3.58, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2-(4-bromophenyl)-7-tert-butyl-4,6,7,7a-tetrahydro-3aH-isoindole-1,3,5-trione is sourced from PubChem (CID 44533244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).