(1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C22H33BrN2O6 — CID 23815060

About (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

(1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23815060) has the molecular formula C22H33BrN2O6 and a molecular weight of 501.42 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

Molecular Properties

• Compound Name: (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23815060
• Molecular Formula: C22H33BrN2O6
• Molecular Weight: 501.42 g/mol
• Exact Mass: 500.15
• IUPAC Name: (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• SMILES: C=CCN(C(=O)[C@H]1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3O[C@@]21CC3Br)C(C)(C)C
• InChI: InChI=1S/C22H33BrN2O6/c1-7-8-24(21(4,5)6)19(28)17-22-9-12(23)16(31-22)14(20(29)30)15(22)18(27)25(17)13(10-26)11(2)3/h7,11-17,26H,1,8-10H2,2-6H3,(H,29,30)/t12?,13-,14+,15-,16+,17+,22-/m0/s1
• InChIKey: ARFXNAVCMOBKKF-XNYRJORYSA-N
• XLogP: 1.65
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.42
LogP ≤ 5	1.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The IUPAC name of (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23815060) is (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid.

What is the SMILES notation for (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The canonical SMILES for (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is C=CCN(C(=O)[C@H]1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3O[C@@]21CC3Br)C(C)(C)C.

What is the InChIKey of (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is ARFXNAVCMOBKKF-XNYRJORYSA-N. The full InChI is InChI=1S/C22H33BrN2O6/c1-7-8-24(21(4,5)6)19(28)17-22-9-12(23)16(31-22)14(20(29)30)15(22)18(27)25(17)13(10-26)11(2)3/h7,11-17,26H,1,8-10H2,2-6H3,(H,29,30)/t12?,13-,14+,15-,16+,17+,22-/m0/s1.

What are the key properties of (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

(1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 501.42 g/mol, XLogP of 1.65, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23815060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).