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

C25H39BrN2O6 — CID 23838648

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

ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838648) has the molecular formula C25H39BrN2O6 and a molecular weight of 543.50 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23838648
• Molecular Formula: C25H39BrN2O6
• Molecular Weight: 543.50 g/mol
• Exact Mass: 542.20
• IUPAC Name: ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3OC12CC3Br)C(C)(C)C
• InChI: InChI=1S/C25H39BrN2O6/c1-6-12-28(24(3,4)5)22(31)20-25-15-16(26)19(34-25)17(23(32)33-7-2)18(25)21(30)27(20)13-10-8-9-11-14-29/h6,16-20,29H,1,7-15H2,2-5H3/t16?,17-,18-,19-,20?,25?/m0/s1
• InChIKey: ILJLFTWLCOWXPE-AUFFXAIISA-N
• XLogP: 2.66
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.50
LogP ≤ 5	2.66
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 (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838648) is ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-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-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCN(C(=O)C1N(CCCCCCO)C(=O)[C@@H]2[C@H](C(=O)OCC)[C@H]3OC12CC3Br)C(C)(C)C.

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

The InChIKey is ILJLFTWLCOWXPE-AUFFXAIISA-N. The full InChI is InChI=1S/C25H39BrN2O6/c1-6-12-28(24(3,4)5)22(31)20-25-15-16(26)19(34-25)17(23(32)33-7-2)18(25)21(30)27(20)13-10-8-9-11-14-29/h6,16-20,29H,1,7-15H2,2-5H3/t16?,17-,18-,19-,20?,25?/m0/s1.

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

ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 543.50 g/mol, XLogP of 2.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(6-hydroxyhexyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).