ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C24H31BrN2O6 — CID 23978614

About ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978614) has the molecular formula C24H31BrN2O6 and a molecular weight of 523.42 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23978614
• Molecular Formula: C24H31BrN2O6
• Molecular Weight: 523.42 g/mol
• Exact Mass: 522.14
• IUPAC Name: ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N(CCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C24H31BrN2O6/c1-4-32-23(31)17-18-22(30)27(9-5-6-10-28)20(24(18)12-15(25)19(17)33-24)21(29)26-16-11-13(2)7-8-14(16)3/h7-8,11,15,17-20,28H,4-6,9-10,12H2,1-3H3,(H,26,29)/t15?,17-,18+,19-,20?,24?/m1/s1
• InChIKey: XZVNQDIRVYXDHF-NNDURDSHSA-N
• XLogP: 2.33
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.42
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978614) is ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)Nc2cc(C)ccc2C)N(CCCCO)C(=O)[C@H]13.

What is the InChIKey of ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is XZVNQDIRVYXDHF-NNDURDSHSA-N. The full InChI is InChI=1S/C24H31BrN2O6/c1-4-32-23(31)17-18-22(30)27(9-5-6-10-28)20(24(18)12-15(25)19(17)33-24)21(29)26-16-11-13(2)7-8-14(16)3/h7-8,11,15,17-20,28H,4-6,9-10,12H2,1-3H3,(H,26,29)/t15?,17-,18+,19-,20?,24?/m1/s1.

What are the key properties of ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 523.42 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-8-bromo-2-[(2,5-dimethylphenyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).