[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide

About [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide

[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide (PubChem CID 76962901) has the molecular formula C21H28BrNO5 and a molecular weight of 454.36 g/mol. Its IUPAC name is [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide.

Molecular Properties

Compound Name	[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide
PubChem CID	76962901
Molecular Formula	C21H28BrNO5
Molecular Weight	454.36 g/mol
Exact Mass	453.12
IUPAC Name	[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide
SMILES	Br.CCCC(=O)OC[C@@H](C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1
InChI	InChI=1S/C21H27NO5.BrH/c1-3-7-18(23)25-12-15(13-8-5-4-6-9-13)21(24)26-14-10-16-19-20(27-19)17(11-14)22(16)2;/h4-6,8-9,14-17,19-20H,3,7,10-12H2,1-2H3;1H/t14?,15-,16-,17+,19-,20+;/m1./s1
InChIKey	WSYFJPAHXSZYCQ-IDNZFUHHSA-N
XLogP	2.85
TPSA	68.37 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	28
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.36
LogP ≤ 5	2.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide?

The IUPAC name of [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide (CID 76962901) is [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide.

What is the SMILES notation for [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide?

The canonical SMILES for [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide is Br.CCCC(=O)OC[C@@H](C(=O)OC1C[C@@H]2[C@H]3O[C@H]3[C@H](C1)N2C)c1ccccc1.

What is the InChIKey of [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide?

The InChIKey is WSYFJPAHXSZYCQ-IDNZFUHHSA-N. The full InChI is InChI=1S/C21H27NO5.BrH/c1-3-7-18(23)25-12-15(13-8-5-4-6-9-13)21(24)26-14-10-16-19-20(27-19)17(11-14)22(16)2;/h4-6,8-9,14-17,19-20H,3,7,10-12H2,1-2H3;1H/t14?,15-,16-,17+,19-,20+;/m1./s1.

What are the key properties of [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide?

[(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide has a molecular weight of 454.36 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-3-[[(1S,2S,4R,5R)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl]oxy]-3-oxo-2-phenylpropyl] butanoate;hydrobromide is sourced from PubChem (CID 76962901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).