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

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

ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (PubChem CID 23809953) has the molecular formula C21H25BrN2O6 and a molecular weight of 481.34 g/mol. Its IUPAC name is ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

Molecular Properties

Compound Name	ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
PubChem CID	23809953
Molecular Formula	C21H25BrN2O6
Molecular Weight	481.34 g/mol
Exact Mass	480.09
IUPAC Name	ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate
SMILES	CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)NCc2ccccc2)N(CCO)C(=O)[C@H]13
InChI	InChI=1S/C21H25BrN2O6/c1-2-29-20(28)14-15-19(27)24(8-9-25)17(21(15)10-13(22)16(14)30-21)18(26)23-11-12-6-4-3-5-7-12/h3-7,13-17,25H,2,8-11H2,1H3,(H,23,26)/t13?,14-,15+,16-,17?,21?/m1/s1
InChIKey	VZOWGRUQDDGNKX-JTWCTLTRSA-N
XLogP	0.61
TPSA	105.17 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.34
LogP ≤ 5	0.61
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)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate?

The IUPAC name of ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate (CID 23809953) is ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate.

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

The canonical SMILES for ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is CCOC(=O)[C@H]1[C@@H]2OC3(CC2Br)C(C(=O)NCc2ccccc2)N(CCO)C(=O)[C@H]13.

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

The InChIKey is VZOWGRUQDDGNKX-JTWCTLTRSA-N. The full InChI is InChI=1S/C21H25BrN2O6/c1-2-29-20(28)14-15-19(27)24(8-9-25)17(21(15)10-13(22)16(14)30-21)18(26)23-11-12-6-4-3-5-7-12/h3-7,13-17,25H,2,8-11H2,1H3,(H,23,26)/t13?,14-,15+,16-,17?,21?/m1/s1.

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

ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate has a molecular weight of 481.34 g/mol, XLogP of 0.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (5R,6R,7S)-2-(benzylcarbamoyl)-8-bromo-3-(2-hydroxyethyl)-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]decane-6-carboxylate is sourced from PubChem (CID 23809953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).