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

C24H35BrN2O6 — CID 23895992

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

prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23895992) has the molecular formula C24H35BrN2O6 and a molecular weight of 527.46 g/mol. Its IUPAC name is prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

• Compound Name: prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• PubChem CID: 23895992
• Molecular Formula: C24H35BrN2O6
• Molecular Weight: 527.46 g/mol
• Exact Mass: 526.17
• IUPAC Name: prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
• SMILES: C=CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)N(CC=C)C(C)(C)C)N(CCCCO)C(=O)[C@H]13
• InChI: InChI=1S/C24H35BrN2O6/c1-6-10-27(23(3,4)5)21(30)19-24-14-15(25)18(33-24)16(22(31)32-13-7-2)17(24)20(29)26(19)11-8-9-12-28/h6-7,15-19,28H,1-2,8-14H2,3-5H3/t15?,16-,17+,18-,19?,24?/m1/s1
• InChIKey: MZLCYNIBWOXNGJ-YRBUVRFTSA-N
• XLogP: 2.05
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.46
LogP ≤ 5	2.05
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 prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23895992) is prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

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

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

The InChIKey is MZLCYNIBWOXNGJ-YRBUVRFTSA-N. The full InChI is InChI=1S/C24H35BrN2O6/c1-6-10-27(23(3,4)5)21(30)19-24-14-15(25)18(33-24)16(22(31)32-13-7-2)17(24)20(29)26(19)11-8-9-12-28/h6-7,15-19,28H,1-2,8-14H2,3-5H3/t15?,16-,17+,18-,19?,24?/m1/s1.

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

prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 527.46 g/mol, XLogP of 2.05, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for prop-2-enyl (5R,6R,7S)-8-bromo-2-[tert-butyl(prop-2-enyl)carbamoyl]-3-(4-hydroxybutyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23895992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).