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

C17H21NO5 — CID 124527192

IUPAC[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate
SMILESCN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]12
InChIInChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t12-,13-,14+,15+,17-/m0/s1
InChIKeyJEJREKXHLFEVHN-XGYYKPKNSA-N
MW319.36 g/mol
LogP0.02
Rot. Bonds4

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

[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate (PubChem CID 124527192) has the molecular formula C17H21NO5 and a molecular weight of 319.36 g/mol. Its IUPAC name is [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate
PubChem CID124527192
Molecular FormulaC17H21NO5
Molecular Weight319.36 g/mol
Exact Mass319.14
IUPAC Name[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate
SMILESCN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]12
InChIInChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t12-,13-,14+,15+,17-/m0/s1
InChIKeyJEJREKXHLFEVHN-XGYYKPKNSA-N
XLogP0.02
TPSA82.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 50.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate?
The IUPAC name of [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate (CID 124527192) is [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate.
What is the SMILES notation for [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate?
The canonical SMILES for [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate is CN1[C@H]2CC(OC(=O)[C@](O)(CO)c3ccccc3)C[C@H]1[C@H]1O[C@@H]12.
What is the InChIKey of [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate?
The InChIKey is JEJREKXHLFEVHN-XGYYKPKNSA-N. The full InChI is InChI=1S/C17H21NO5/c1-18-12-7-11(8-13(18)15-14(12)23-15)22-16(20)17(21,9-19)10-5-3-2-4-6-10/h2-6,11-15,19,21H,7-9H2,1H3/t12-,13-,14+,15+,17-/m0/s1.
What are the key properties of [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate?
[(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate has a molecular weight of 319.36 g/mol, XLogP of 0.02, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R,5S)-9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-2,3-dihydroxy-2-phenylpropanoate is sourced from PubChem (CID 124527192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).