1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol

C27H42BrN3O2Si — CID 172690996

About 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol

1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol (PubChem CID 172690996) has the molecular formula C27H42BrN3O2Si and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol
• PubChem CID: 172690996
• Molecular Formula: C27H42BrN3O2Si
• Molecular Weight: 548.64 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1CCCN(Cc2ccccc2)[C@@H]1CC(O)CNc1cccc(Br)c1N
• InChI: InChI=1S/C27H42BrN3O2Si/c1-27(2,3)34(4,5)33-25-15-10-16-31(19-20-11-7-6-8-12-20)24(25)17-21(32)18-30-23-14-9-13-22(28)26(23)29/h6-9,11-14,21,24-25,30,32H,10,15-19,29H2,1-5H3/t21?,24-,25+/m1/s1
• InChIKey: BRGDUCFFDUOOLG-PEXCGTIESA-N
• XLogP: 6.25
• TPSA: 70.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.64
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol?

The IUPAC name of 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol (CID 172690996) is 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol.

What is the SMILES notation for 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol?

The canonical SMILES for 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol is CC(C)(C)[Si](C)(C)O[C@H]1CCCN(Cc2ccccc2)[C@@H]1CC(O)CNc1cccc(Br)c1N.

What is the InChIKey of 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol?

The InChIKey is BRGDUCFFDUOOLG-PEXCGTIESA-N. The full InChI is InChI=1S/C27H42BrN3O2Si/c1-27(2,3)34(4,5)33-25-15-10-16-31(19-20-11-7-6-8-12-20)24(25)17-21(32)18-30-23-14-9-13-22(28)26(23)29/h6-9,11-14,21,24-25,30,32H,10,15-19,29H2,1-5H3/t21?,24-,25+/m1/s1.

What are the key properties of 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol?

1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol has a molecular weight of 548.64 g/mol, XLogP of 6.25, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-3-bromoanilino)-3-[(2R,3S)-1-benzyl-3-[tert-butyl(dimethyl)silyl]oxypiperidin-2-yl]propan-2-ol is sourced from PubChem (CID 172690996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).