tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid

C47H62BrN3O10 — CID 157083294

About tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid

tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid (PubChem CID 157083294) has the molecular formula C47H62BrN3O10 and a molecular weight of 908.93 g/mol. Its IUPAC name is tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
• PubChem CID: 157083294
• Molecular Formula: C47H62BrN3O10
• Molecular Weight: 908.93 g/mol
• Exact Mass: 907.36
• IUPAC Name: tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid
• SMILES: CC(C)(C)OC(=O)Cc1cccc2c1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1.CC(C)(C)OC(=O)N1Cc2cccc(CC(=O)O)c2C1
• InChI: InChI=1S/C19H27NO4.C15H19NO4.C13H16BrNO2/c1-18(2,3)23-16(21)10-13-8-7-9-14-11-20(12-15(13)14)17(22)24-19(4,5)6;1-15(2,3)20-14(19)16-8-11-6-4-5-10(7-13(17)18)12(11)9-16;1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h7-9H,10-12H2,1-6H3;4-6H,7-9H2,1-3H3,(H,17,18);4-6H,7-8H2,1-3H3
• InChIKey: ADUMSBMRXVUBNQ-UHFFFAOYSA-N
• XLogP: 10.09
• TPSA: 152.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	908.93
LogP ≤ 5	10.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid?

The IUPAC name of tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid (CID 157083294) is tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid.

What is the SMILES notation for tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid?

The canonical SMILES for tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid is CC(C)(C)OC(=O)Cc1cccc2c1CN(C(=O)OC(C)(C)C)C2.CC(C)(C)OC(=O)N1Cc2cccc(Br)c2C1.CC(C)(C)OC(=O)N1Cc2cccc(CC(=O)O)c2C1.

What is the InChIKey of tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid?

The InChIKey is ADUMSBMRXVUBNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4.C15H19NO4.C13H16BrNO2/c1-18(2,3)23-16(21)10-13-8-7-9-14-11-20(12-15(13)14)17(22)24-19(4,5)6;1-15(2,3)20-14(19)16-8-11-6-4-5-10(7-13(17)18)12(11)9-16;1-13(2,3)17-12(16)15-7-9-5-4-6-11(14)10(9)8-15/h7-9H,10-12H2,1-6H3;4-6H,7-9H2,1-3H3,(H,17,18);4-6H,7-8H2,1-3H3.

What are the key properties of tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid?

tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid has a molecular weight of 908.93 g/mol, XLogP of 10.09, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-bromo-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dihydroisoindole-2-carboxylate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindol-4-yl]acetic acid is sourced from PubChem (CID 157083294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).