[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate

C18H22BrNO4 — CID 54136555

IUPAC[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=C(OC1CC2C3OC3C(C1)N2CCBr)C(CO)c1ccccc1
InChIInChI=1S/C18H22BrNO4/c19-6-7-20-14-8-12(9-15(20)17-16(14)24-17)23-18(22)13(10-21)11-4-2-1-3-5-11/h1-5,12-17,21H,6-10H2
InChIKeyNYCQWOHLWWVHHJ-UHFFFAOYSA-N
MW396.28 g/mol
LogP1.68
Rot. Bonds6

About [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate

[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate (PubChem CID 54136555) has the molecular formula C18H22BrNO4 and a molecular weight of 396.28 g/mol. Its IUPAC name is [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
PubChem CID54136555
Molecular FormulaC18H22BrNO4
Molecular Weight396.28 g/mol
Exact Mass395.07
IUPAC Name[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
SMILESO=C(OC1CC2C3OC3C(C1)N2CCBr)C(CO)c1ccccc1
InChIInChI=1S/C18H22BrNO4/c19-6-7-20-14-8-12(9-15(20)17-16(14)24-17)23-18(22)13(10-21)11-4-2-1-3-5-11/h1-5,12-17,21H,6-10H2
InChIKeyNYCQWOHLWWVHHJ-UHFFFAOYSA-N
XLogP1.68
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.28
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bromomethane;(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
CID 23498230
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydroiodide
CID 87832466
[(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;propane
CID 175363706
bis([(1R,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate);trihydrate;dihydrobromide
CID 138394166
hydron;[(1S,2R,4S,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;bromide
CID 137358056
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid
CID 87374891
[9-(tritiomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 54323318
methyl hydrogen sulfate;(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate
CID 87172897
methyl hydrogen sulfate;(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
CID 87172896
[(1R,2R,4S,5S)-9-(trideuteriomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate;hydrate;hydrobromide
CID 171382715
[(2R,5S)-10-methyl-10-azatricyclo[4.3.1.02,5]decan-8-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 163553405
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate
CID 10424253

Frequently Asked Questions

What is the IUPAC name of [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The IUPAC name of [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate (CID 54136555) is [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate is O=C(OC1CC2C3OC3C(C1)N2CCBr)C(CO)c1ccccc1.
What is the InChIKey of [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
The InChIKey is NYCQWOHLWWVHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO4/c19-6-7-20-14-8-12(9-15(20)17-16(14)24-17)23-18(22)13(10-21)11-4-2-1-3-5-11/h1-5,12-17,21H,6-10H2.
What are the key properties of [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate?
[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate has a molecular weight of 396.28 g/mol, XLogP of 1.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 54136555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).