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

C24H36BrN3O7 — CID 23780969

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

ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 23780969) has the molecular formula C24H36BrN3O7 and a molecular weight of 558.47 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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: 23780969
• Molecular Formula: C24H36BrN3O7
• Molecular Weight: 558.47 g/mol
• Exact Mass: 557.17
• IUPAC Name: ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3OC12CC3Br
• InChI: InChI=1S/C24H36BrN3O7/c1-3-6-27(9-8-26-10-13-33-14-11-26)22(31)20-24-15-16(25)19(35-24)17(23(32)34-4-2)18(24)21(30)28(20)7-5-12-29/h3,16-20,29H,1,4-15H2,2H3/t16?,17-,18-,19-,20?,24?/m0/s1
• InChIKey: MVUOJLJEYREKNM-AHVPKAEVSA-N
• XLogP: 0.03
• TPSA: 108.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	558.47
LogP ≤ 5	0.03
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 (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-2-[2-morpholin-4-ylethyl(prop-2-enyl)carbamoyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23780969) is ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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)C1N(CCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3OC12CC3Br.

What is the InChIKey of ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 MVUOJLJEYREKNM-AHVPKAEVSA-N. The full InChI is InChI=1S/C24H36BrN3O7/c1-3-6-27(9-8-26-10-13-33-14-11-26)22(31)20-24-15-16(25)19(35-24)17(23(32)34-4-2)18(24)21(30)28(20)7-5-12-29/h3,16-20,29H,1,4-15H2,2H3/t16?,17-,18-,19-,20?,24?/m0/s1.

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

ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 558.47 g/mol, XLogP of 0.03, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-8-bromo-3-(3-hydroxypropyl)-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 23780969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).