[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate

C17H22NO4+ — CID 1273221

IUPAC[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESC[NH+]1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11?,12-,13-,14+,15+,16-/m0/s1
InChIKeySTECJAGHUSJQJN-UQTPLXADSA-O
MW304.37 g/mol
LogP-0.50
Rot. Bonds4

About [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate

[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate (PubChem CID 1273221) has the molecular formula C17H22NO4+ and a molecular weight of 304.37 g/mol. Its IUPAC name is [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
PubChem CID1273221
Molecular FormulaC17H22NO4+
Molecular Weight304.37 g/mol
Exact Mass304.15
IUPAC Name[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
SMILESC[NH+]1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12
InChIInChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11?,12-,13-,14+,15+,16-/m0/s1
InChIKeySTECJAGHUSJQJN-UQTPLXADSA-O
XLogP-0.50
TPSA63.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(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
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydroiodide
CID 87832466
[9-(tritiomethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 54323318
[(1R,2R,4R,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 6326654
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
bromomethane;(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) 3-hydroxy-2-phenylpropanoate
CID 23498230
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
(8-methyl-8-azoniabicyclo[3.2.1]octan-3-yl) 3-hydroxy-2-phenylpropanoate chloride
CID 5351566
3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl 3-hydroxy-2-phenylpropanoate
CID 10424253
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate
CID 14822947
[(4R,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 118135658
[(1S,2S,4R,5R)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 74083966

Frequently Asked Questions

What is the IUPAC name of [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The IUPAC name of [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate (CID 1273221) is [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The canonical SMILES for [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate is C[NH+]1[C@@H]2CC(OC(=O)[C@@H](CO)c3ccccc3)C[C@H]1[C@H]1O[C@H]12.
What is the InChIKey of [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate?
The InChIKey is STECJAGHUSJQJN-UQTPLXADSA-O. The full InChI is InChI=1S/C17H21NO4/c1-18-13-7-11(8-14(18)16-15(13)22-16)21-17(20)12(9-19)10-5-3-2-4-6-10/h2-6,11-16,19H,7-9H2,1H3/p+1/t11?,12-,13-,14+,15+,16-/m0/s1.
What are the key properties of [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate?
[(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate has a molecular weight of 304.37 g/mol, XLogP of -0.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S,4R,5S)-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate is sourced from PubChem (CID 1273221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).