(1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid

C23H26BrClN2O6 — CID 23927988

About (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (PubChem CID 23927988) has the molecular formula C23H26BrClN2O6 and a molecular weight of 541.83 g/mol. Its IUPAC name is (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid
• PubChem CID: 23927988
• Molecular Formula: C23H26BrClN2O6
• Molecular Weight: 541.83 g/mol
• Exact Mass: 540.07
• IUPAC Name: (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3O[C@@]21CC3Br)c1ccccc1Cl
• InChI: InChI=1S/C23H26BrClN2O6/c1-3-9-26(15-8-6-5-7-14(15)25)21(30)19-23-10-13(24)18(33-23)16(22(31)32)17(23)20(29)27(19)12(4-2)11-28/h3,5-8,12-13,16-19,28H,1,4,9-11H2,2H3,(H,31,32)/t12-,13?,16+,17-,18+,19+,23-/m0/s1
• InChIKey: BPJCMENHQJRRTO-IKTADXNGSA-N
• XLogP: 2.46
• TPSA: 107.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.83
LogP ≤ 5	2.46
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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid (CID 23927988) is (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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](CC)CO)C(=O)[C@@H]2[C@@H](C(=O)O)[C@@H]3O[C@@]21CC3Br)c1ccccc1Cl.

What is the InChIKey of (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid?

The InChIKey is BPJCMENHQJRRTO-IKTADXNGSA-N. The full InChI is InChI=1S/C23H26BrClN2O6/c1-3-9-26(15-8-6-5-7-14(15)25)21(30)19-23-10-13(24)18(33-23)16(22(31)32)17(23)20(29)27(19)12(4-2)11-28/h3,5-8,12-13,16-19,28H,1,4,9-11H2,2H3,(H,31,32)/t12-,13?,16+,17-,18+,19+,23-/m0/s1.

What are the key properties of (1S,2S,5R,6R,7S)-8-bromo-2-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid has a molecular weight of 541.83 g/mol, XLogP of 2.46, 8 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-[(2-chlorophenyl)-prop-2-enylcarbamoyl]-3-[(2S)-1-hydroxybutan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylic acid is sourced from PubChem (CID 23927988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).