benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

C29H42BrN3O6Si — CID 141469979

About benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate

benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (PubChem CID 141469979) has the molecular formula C29H42BrN3O6Si and a molecular weight of 636.66 g/mol. Its IUPAC name is benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• PubChem CID: 141469979
• Molecular Formula: C29H42BrN3O6Si
• Molecular Weight: 636.66 g/mol
• Exact Mass: 635.20
• IUPAC Name: benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate
• SMILES: CC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(O)CNc1ccc(Br)cc1[N+](=O)[O-]
• InChI: InChI=1S/C29H42BrN3O6Si/c1-29(2,3)20-40(4,5)39-27-12-9-15-32(28(35)38-19-21-10-7-6-8-11-21)26(27)17-23(34)18-31-24-14-13-22(30)16-25(24)33(36)37/h6-8,10-11,13-14,16,23,26-27,31,34H,9,12,15,17-20H2,1-5H3/t23?,26-,27+/m1/s1
• InChIKey: MQCWZQNHTMLGCC-VNCAGCHFSA-N
• XLogP: 6.96
• TPSA: 114.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.66
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The IUPAC name of benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate (CID 141469979) is benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate.

What is the SMILES notation for benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The canonical SMILES for benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is CC(C)(C)C[Si](C)(C)O[C@H]1CCCN(C(=O)OCc2ccccc2)[C@@H]1CC(O)CNc1ccc(Br)cc1[N+](=O)[O-].

What is the InChIKey of benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

The InChIKey is MQCWZQNHTMLGCC-VNCAGCHFSA-N. The full InChI is InChI=1S/C29H42BrN3O6Si/c1-29(2,3)20-40(4,5)39-27-12-9-15-32(28(35)38-19-21-10-7-6-8-11-21)26(27)17-23(34)18-31-24-14-13-22(30)16-25(24)33(36)37/h6-8,10-11,13-14,16,23,26-27,31,34H,9,12,15,17-20H2,1-5H3/t23?,26-,27+/m1/s1.

What are the key properties of benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate?

benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate has a molecular weight of 636.66 g/mol, XLogP of 6.96, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R,3S)-2-[3-(4-bromo-2-nitroanilino)-2-hydroxypropyl]-3-[2,2-dimethylpropyl(dimethyl)silyl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 141469979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).