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

C25H37BrN2O6 — CID 23728364

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

pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23728364) has the molecular formula C25H37BrN2O6 and a molecular weight of 541.48 g/mol. Its IUPAC name is pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23728364
• Molecular Formula: C25H37BrN2O6
• Molecular Weight: 541.48 g/mol
• Exact Mass: 540.18
• IUPAC Name: pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)C)N(CCCO)C(=O)[C@H]13
• InChI: InChI=1S/C25H37BrN2O6/c1-6-8-9-14-33-23(32)17-18-21(30)27(12-10-13-29)20(25(18)15-16(26)19(17)34-25)22(31)28(11-7-2)24(3,4)5/h6-7,16-20,29H,1-2,8-15H2,3-5H3/t16?,17-,18+,19-,20?,25?/m1/s1
• InChIKey: DYJSLLMCUVASDA-UIUKJUSESA-N
• XLogP: 2.44
• 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	541.48
LogP ≤ 5	2.44
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 pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23728364) is pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is C=CCCCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)C)N(CCCO)C(=O)[C@H]13.

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

The InChIKey is DYJSLLMCUVASDA-UIUKJUSESA-N. The full InChI is InChI=1S/C25H37BrN2O6/c1-6-8-9-14-33-23(32)17-18-21(30)27(12-10-13-29)20(25(18)15-16(26)19(17)34-25)22(31)28(11-7-2)24(3,4)5/h6-7,16-20,29H,1-2,8-15H2,3-5H3/t16?,17-,18+,19-,20?,25?/m1/s1.

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

pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 541.48 g/mol, XLogP of 2.44, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for pent-4-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(3-hydroxypropyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23728364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).