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

C23H34BrN3O7 — CID 23756266

About ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23756266) has the molecular formula C23H34BrN3O7 and a molecular weight of 544.44 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23756266
• Molecular Formula: C23H34BrN3O7
• Molecular Weight: 544.44 g/mol
• Exact Mass: 543.16
• IUPAC Name: ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(CCN1CCOCC1)C(=O)[C@@H]1N(CCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br
• InChI: InChI=1S/C23H34BrN3O7/c1-3-5-26(7-6-25-9-12-32-13-10-25)21(30)19-23-14-15(24)18(34-23)16(22(31)33-4-2)17(23)20(29)27(19)8-11-28/h3,15-19,28H,1,4-14H2,2H3/t15?,16-,17+,18-,19-,23+/m0/s1
• InChIKey: PXSJEZLMYWQDDQ-GKWWZRMDSA-N
• XLogP: -0.36
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.44
LogP ≤ 5	-0.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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 ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23756266) is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(CCN1CCOCC1)C(=O)[C@@H]1N(CCO)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br.

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

The InChIKey is PXSJEZLMYWQDDQ-GKWWZRMDSA-N. The full InChI is InChI=1S/C23H34BrN3O7/c1-3-5-26(7-6-25-9-12-32-13-10-25)21(30)19-23-14-15(24)18(34-23)16(22(31)33-4-2)17(23)20(29)27(19)8-11-28/h3,15-19,28H,1,4-14H2,2H3/t15?,16-,17+,18-,19-,23+/m0/s1.

What are the key properties of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(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-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 544.44 g/mol, XLogP of -0.36, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-(2-hydroxyethyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23756266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).