ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

C29H33BrN2O6 — CID 23756306

About ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756306) has the molecular formula C29H33BrN2O6 and a molecular weight of 585.50 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756306
• Molecular Formula: C29H33BrN2O6
• Molecular Weight: 585.50 g/mol
• Exact Mass: 584.15
• IUPAC Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)[C@@H]1N(CCCCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br)c1ccc2ccccc2c1
• InChI: InChI=1S/C29H33BrN2O6/c1-3-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37-4-2)23(29)26(34)32(25)14-7-8-15-33/h3,5-6,9-12,16,21-25,33H,1,4,7-8,13-15,17H2,2H3/t21?,22-,23+,24-,25-,29+/m0/s1
• InChIKey: LODQGRCYSOTXJP-BSZFBSMASA-N
• XLogP: 3.44
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.50
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	1
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756306) is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)[C@@H]1N(CCCCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br)c1ccc2ccccc2c1.

What is the InChIKey of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is LODQGRCYSOTXJP-BSZFBSMASA-N. The full InChI is InChI=1S/C29H33BrN2O6/c1-3-13-31(20-12-11-18-9-5-6-10-19(18)16-20)27(35)25-29-17-21(30)24(38-29)22(28(36)37-4-2)23(29)26(34)32(25)14-7-8-15-33/h3,5-6,9-12,16,21-25,33H,1,4,7-8,13-15,17H2,2H3/t21?,22-,23+,24-,25-,29+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 585.50 g/mol, XLogP of 3.44, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(4-hydroxybutyl)-2-[naphthalen-2-yl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).