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

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23927264) has the molecular formula C25H33BrN2O6 and a molecular weight of 537.45 g/mol. Its IUPAC name is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23927264
Molecular Formula	C25H33BrN2O6
Molecular Weight	537.45 g/mol
Exact Mass	536.15
IUPAC Name	ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCCCCNC(=O)[C@@H]1N([C@H](CO)c2ccccc2)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br
InChI	InChI=1S/C25H33BrN2O6/c1-3-5-9-12-27-22(30)21-25-13-16(26)20(34-25)18(24(32)33-4-2)19(25)23(31)28(21)17(14-29)15-10-7-6-8-11-15/h6-8,10-11,16-21,29H,3-5,9,12-14H2,1-2H3,(H,27,30)/t16?,17-,18+,19-,20+,21+,25-/m1/s1
InChIKey	IAIMBMYAVRLWTC-XTJFKSIESA-N
XLogP	2.34
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.45
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
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'}

Related Compounds

Frequently Asked Questions

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

The IUPAC name of ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23927264) is ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCCCCNC(=O)[C@@H]1N([C@H](CO)c2ccccc2)C(=O)[C@H]2[C@H](C(=O)OCC)[C@H]3O[C@@]12CC3Br.

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

The InChIKey is IAIMBMYAVRLWTC-XTJFKSIESA-N. The full InChI is InChI=1S/C25H33BrN2O6/c1-3-5-9-12-27-22(30)21-25-13-16(26)20(34-25)18(24(32)33-4-2)19(25)23(31)28(21)17(14-29)15-10-7-6-8-11-15/h6-8,10-11,16-21,29H,3-5,9,12-14H2,1-2H3,(H,27,30)/t16?,17-,18+,19-,20+,21+,25-/m1/s1.

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

ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 537.45 g/mol, XLogP of 2.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (1R,2R,5S,6S,7R)-8-bromo-3-[(1S)-2-hydroxy-1-phenylethyl]-4-oxo-2-(pentylcarbamoyl)-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23927264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).