(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate

C18H23NO4 — CID 24797753

IUPAC(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
SMILESC[N+]1(C)C2CC(OC(=O)[C@H](C[O-])c3ccccc3)CC1C1OC12
InChIInChI=1S/C18H23NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyQNLHIUPZBCNSLL-ARRBXOIYSA-N
MW317.38 g/mol
LogP0.43
Rot. Bonds4

About (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate

(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate (PubChem CID 24797753) has the molecular formula C18H23NO4 and a molecular weight of 317.38 g/mol. Its IUPAC name is (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate.

Molecular Properties

Compound Name(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
PubChem CID24797753
Molecular FormulaC18H23NO4
Molecular Weight317.38 g/mol
Exact Mass317.16
IUPAC Name(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate
SMILESC[N+]1(C)C2CC(OC(=O)[C@H](C[O-])c3ccccc3)CC1C1OC12
InChIInChI=1S/C18H23NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12?,13-,14?,15?,16?,17?/m1/s1
InChIKeyQNLHIUPZBCNSLL-ARRBXOIYSA-N
XLogP0.43
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.38
LogP ≤ 50.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate with MolForge

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Launch Full Analysis

Related Compounds

[(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
[(1S,2R,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 6604166
[(1S,2S,4S,5R)-9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2R)-3-hydroxy-2-phenylpropanoate nitrate
CID 50919088
[(2R,4S)-9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 162639095
(9-methyl-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydrobromide
CID 23615483
[(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
(9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;methane
CID 159339162
[(1S,2R,4R,5R)-9-butyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] (2S)-3-hydroxy-2-phenylpropanoate
CID 51026545
[9-(hydroxymethyl)-9-oxido-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 90861185
[(1S,2R,4S,5S)-9-ethyl-9-methyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate;oxalic acid
CID 23725734

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate?
The IUPAC name of (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate (CID 24797753) is (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate.
What is the SMILES notation for (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate?
The canonical SMILES for (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate is C[N+]1(C)C2CC(OC(=O)[C@H](C[O-])c3ccccc3)CC1C1OC12.
What is the InChIKey of (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate?
The InChIKey is QNLHIUPZBCNSLL-ARRBXOIYSA-N. The full InChI is InChI=1S/C18H23NO4/c1-19(2)14-8-12(9-15(19)17-16(14)23-17)22-18(21)13(10-20)11-6-4-3-5-7-11/h3-7,12-17H,8-10H2,1-2H3/t12?,13-,14?,15?,16?,17?/m1/s1.
What are the key properties of (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate?
(2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate has a molecular weight of 317.38 g/mol, XLogP of 0.43, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(9,9-dimethyl-3-oxa-9-azoniatricyclo[3.3.1.02,4]nonan-7-yl)oxy]-3-oxo-2-phenylpropan-1-olate is sourced from PubChem (CID 24797753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).