(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid

C17H22N2O7 — CID 87374891

IUPAC(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid
SMILESCN1C2CC(OC(=O)[C@H](CO)c3ccccc3)CC1C1OC12.O=[N+]([O-])O
InChIInChI=1S/C17H21NO4.HNO3/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;2-1(3)4/h2-6,11-16,19H,7-9H2,1H3;(H,2,3,4)/t11?,12-,13?,14?,15?,16?;/m1./s1
InChIKeyVPYJVWUQKKGHAG-VTEZLSFDSA-N
MW366.37 g/mol
LogP0.57
Rot. Bonds4

About (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid

(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid (PubChem CID 87374891) has the molecular formula C17H22N2O7 and a molecular weight of 366.37 g/mol. Its IUPAC name is (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid.

Molecular Properties

Compound Name(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid
PubChem CID87374891
Molecular FormulaC17H22N2O7
Molecular Weight366.37 g/mol
Exact Mass366.14
IUPAC Name(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid
SMILESCN1C2CC(OC(=O)[C@H](CO)c3ccccc3)CC1C1OC12.O=[N+]([O-])O
InChIInChI=1S/C17H21NO4.HNO3/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;2-1(3)4/h2-6,11-16,19H,7-9H2,1H3;(H,2,3,4)/t11?,12-,13?,14?,15?,16?;/m1./s1
InChIKeyVPYJVWUQKKGHAG-VTEZLSFDSA-N
XLogP0.57
TPSA125.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.37
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid 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

(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;hydroiodide
CID 87832466
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
[(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
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
[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
[9-(2-bromoethyl)-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl] 3-hydroxy-2-phenylpropanoate
CID 54136555
[(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

Frequently Asked Questions

What is the IUPAC name of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid?
The IUPAC name of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid (CID 87374891) is (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid.
What is the SMILES notation for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid?
The canonical SMILES for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid is CN1C2CC(OC(=O)[C@H](CO)c3ccccc3)CC1C1OC12.O=[N+]([O-])O.
What is the InChIKey of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid?
The InChIKey is VPYJVWUQKKGHAG-VTEZLSFDSA-N. The full InChI is InChI=1S/C17H21NO4.HNO3/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;2-1(3)4/h2-6,11-16,19H,7-9H2,1H3;(H,2,3,4)/t11?,12-,13?,14?,15?,16?;/m1./s1.
What are the key properties of (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid?
(9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid has a molecular weight of 366.37 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (9-methyl-3-oxa-9-azatricyclo[3.3.1.02,4]nonan-7-yl) (2S)-3-hydroxy-2-phenylpropanoate;nitric acid is sourced from PubChem (CID 87374891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).