tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride

C68H89BrClN5O13 — CID 167565993

About tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride

tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride (PubChem CID 167565993) has the molecular formula C68H89BrClN5O13 and a molecular weight of 1299.84 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride.

Molecular Properties

• Compound Name: tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride
• PubChem CID: 167565993
• Molecular Formula: C68H89BrClN5O13
• Molecular Weight: 1299.84 g/mol
• Exact Mass: 1297.53
• IUPAC Name: tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride
• SMILES: CC(C)(C)OC(=O)N1Cc2cccc(CBr)c2C1.CC(C)(C)OC(=O)N1Cc2cccc(CO)c2C1.CCc1cccc2c1CN(C(=O)OC(C)(C)C)C2.COC(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2.COC(=O)c1cccc2c1C[NH2+]C2.[Cl-]
• InChI: InChI=1S/C15H19NO4.C15H21NO2.C14H18BrNO2.C14H19NO3.C10H11NO2.ClH/c1-15(2,3)20-14(18)16-8-10-6-5-7-11(12(10)9-16)13(17)19-4;1-5-11-7-6-8-12-9-16(10-13(11)12)14(17)18-15(2,3)4;1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16;1-14(2,3)18-13(17)15-7-10-5-4-6-11(9-16)12(10)8-15;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;/h5-7H,8-9H2,1-4H3;6-8H,5,9-10H2,1-4H3;4-6H,7-9H2,1-3H3;4-6,16H,7-9H2,1-3H3;2-4,11H,5-6H2,1H3;1H
• InChIKey: DXCMUJVZULLIHB-UHFFFAOYSA-N
• XLogP: 9.54
• TPSA: 207.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 5
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1299.84
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride?

The IUPAC name of tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride (CID 167565993) is tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride.

What is the SMILES notation for tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride?

The canonical SMILES for tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride is CC(C)(C)OC(=O)N1Cc2cccc(CBr)c2C1.CC(C)(C)OC(=O)N1Cc2cccc(CO)c2C1.CCc1cccc2c1CN(C(=O)OC(C)(C)C)C2.COC(=O)c1cccc2c1CN(C(=O)OC(C)(C)C)C2.COC(=O)c1cccc2c1C[NH2+]C2.[Cl-].

What is the InChIKey of tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride?

The InChIKey is DXCMUJVZULLIHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO4.C15H21NO2.C14H18BrNO2.C14H19NO3.C10H11NO2.ClH/c1-15(2,3)20-14(18)16-8-10-6-5-7-11(12(10)9-16)13(17)19-4;1-5-11-7-6-8-12-9-16(10-13(11)12)14(17)18-15(2,3)4;1-14(2,3)18-13(17)16-8-11-6-4-5-10(7-15)12(11)9-16;1-14(2,3)18-13(17)15-7-10-5-4-6-11(9-16)12(10)8-15;1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;/h5-7H,8-9H2,1-4H3;6-8H,5,9-10H2,1-4H3;4-6H,7-9H2,1-3H3;4-6,16H,7-9H2,1-3H3;2-4,11H,5-6H2,1H3;1H.

What are the key properties of tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride?

tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride has a molecular weight of 1299.84 g/mol, XLogP of 9.54, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-(bromomethyl)-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-ethyl-1,3-dihydroisoindole-2-carboxylate;tert-butyl 4-(hydroxymethyl)-1,3-dihydroisoindole-2-carboxylate;2-O-tert-butyl 4-O-methyl 1,3-dihydroisoindole-2,4-dicarboxylate;methyl 2,3-dihydro-1H-isoindol-2-ium-4-carboxylate;chloride is sourced from PubChem (CID 167565993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).