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

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

ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23978653) has the molecular formula C24H37BrN2O6 and a molecular weight of 529.47 g/mol. Its IUPAC name is ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23978653
Molecular Formula	C24H37BrN2O6
Molecular Weight	529.47 g/mol
Exact Mass	528.18
IUPAC Name	ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)NC3CCCCC3)C23CC(Br)[C@@H]1O3
InChI	InChI=1S/C24H37BrN2O6/c1-4-32-23(31)17-18-22(30)27(15(12-28)10-13(2)3)20(24(18)11-16(25)19(17)33-24)21(29)26-14-8-6-5-7-9-14/h13-20,28H,4-12H2,1-3H3,(H,26,29)/t15-,16?,17+,18+,19+,20?,24?/m1/s1
InChIKey	WEIMIODQLJCXDO-VJIOBQOTSA-N
XLogP	2.15
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.47
LogP ≤ 5	2.15
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,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23978653) is ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-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-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@H]2C(=O)N([C@@H](CO)CC(C)C)C(C(=O)NC3CCCCC3)C23CC(Br)[C@@H]1O3.

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

The InChIKey is WEIMIODQLJCXDO-VJIOBQOTSA-N. The full InChI is InChI=1S/C24H37BrN2O6/c1-4-32-23(31)17-18-22(30)27(15(12-28)10-13(2)3)20(24(18)11-16(25)19(17)33-24)21(29)26-14-8-6-5-7-9-14/h13-20,28H,4-12H2,1-3H3,(H,26,29)/t15-,16?,17+,18+,19+,20?,24?/m1/s1.

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

ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 529.47 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6S,7R)-8-bromo-2-(cyclohexylcarbamoyl)-3-[(2R)-1-hydroxy-4-methylpentan-2-yl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23978653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).