4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

C53H76Br3N7O10 — CID 123642469

About 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (PubChem CID 123642469) has the molecular formula C53H76Br3N7O10 and a molecular weight of 1210.94 g/mol. Its IUPAC name is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

Molecular Properties

• Compound Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• PubChem CID: 123642469
• Molecular Formula: C53H76Br3N7O10
• Molecular Weight: 1210.94 g/mol
• Exact Mass: 1207.32
• IUPAC Name: 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1cc(Br)ccc1N.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.Nc1ccc(Br)cc1N
• InChI: InChI=1S/2C18H25BrN2O3.C11H19NO4.C6H7BrN2/c1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)11-12-10-13(19)7-8-14(12)20;1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)10-12-7-8-13(19)11-14(12)20;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;7-4-1-2-5(8)6(9)3-4/h7-8,10,15H,4-6,9,11,20H2,1-3H3;7-8,11,15H,4-6,9-10,20H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-3H,8-9H2/t2*15-;8-;/m000./s1
• InChIKey: KWRHVWRDXPYPGJ-NRYCCOMXSA-N
• XLogP: 11.34
• TPSA: 264.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1210.94
LogP ≤ 5	11.34
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The IUPAC name of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid (CID 123642469) is 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid.

What is the SMILES notation for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The canonical SMILES for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1cc(Br)ccc1N.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)Cc1ccc(Br)cc1N.CC(C)(C)OC(=O)N1CCCC[C@H]1C(=O)O.Nc1ccc(Br)cc1N.

What is the InChIKey of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

The InChIKey is KWRHVWRDXPYPGJ-NRYCCOMXSA-N. The full InChI is InChI=1S/2C18H25BrN2O3.C11H19NO4.C6H7BrN2/c1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)11-12-10-13(19)7-8-14(12)20;1-18(2,3)24-17(23)21-9-5-4-6-15(21)16(22)10-12-7-8-13(19)11-14(12)20;1-11(2,3)16-10(15)12-7-5-4-6-8(12)9(13)14;7-4-1-2-5(8)6(9)3-4/h7-8,10,15H,4-6,9,11,20H2,1-3H3;7-8,11,15H,4-6,9-10,20H2,1-3H3;8H,4-7H2,1-3H3,(H,13,14);1-3H,8-9H2/t2*15-;8-;/m000./s1.

What are the key properties of 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid?

4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid has a molecular weight of 1210.94 g/mol, XLogP of 11.34, 7 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromobenzene-1,2-diamine;tert-butyl (2S)-2-[2-(2-amino-4-bromophenyl)acetyl]piperidine-1-carboxylate;tert-butyl (2S)-2-[2-(2-amino-5-bromophenyl)acetyl]piperidine-1-carboxylate;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 123642469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).