ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

About ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate

ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23838581) has the molecular formula C22H35BrN2O6 and a molecular weight of 503.43 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23838581
Molecular Formula	C22H35BrN2O6
Molecular Weight	503.43 g/mol
Exact Mass	502.17
IUPAC Name	ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCC(C)NC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br
InChI	InChI=1S/C22H35BrN2O6/c1-6-8-12(5)24-19(27)18-22-9-13(23)17(31-22)15(21(29)30-7-2)16(22)20(28)25(18)14(10-26)11(3)4/h11-18,26H,6-10H2,1-5H3,(H,24,27)/t12?,13?,14-,15+,16-,17+,18?,22?/m0/s1
InChIKey	PEJNEYWCYRJOCE-DSRARNDISA-N
XLogP	1.62
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	9
Heavy Atoms	31
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.43
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23838581) is ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

What is the SMILES notation for ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The canonical SMILES for ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCC(C)NC(=O)C1N([C@@H](CO)C(C)C)C(=O)[C@@H]2[C@@H](C(=O)OCC)[C@@H]3OC12CC3Br.

What is the InChIKey of ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The InChIKey is PEJNEYWCYRJOCE-DSRARNDISA-N. The full InChI is InChI=1S/C22H35BrN2O6/c1-6-8-12(5)24-19(27)18-22-9-13(23)17(31-22)15(21(29)30-7-2)16(22)20(28)25(18)14(10-26)11(3)4/h11-18,26H,6-10H2,1-5H3,(H,24,27)/t12?,13?,14-,15+,16-,17+,18?,22?/m0/s1.

What are the key properties of ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 503.43 g/mol, XLogP of 1.62, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-8-bromo-3-[(2R)-1-hydroxy-3-methylbutan-2-yl]-4-oxo-2-(pentan-2-ylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23838581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).