2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

C18H24N2O5 — CID 22987899

IUPAC2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOC1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O
InChIInChI=1S/C18H24N2O5/c1-24-17-15-9-5-8-14(20(15)18(22)23)16(21)19(17)10-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-12H2,1H3,(H,22,23)
InChIKeyDOPQDFLISIANJT-UHFFFAOYSA-N
MW348.40 g/mol
LogP1.92
Rot. Bonds6

About 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid

2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 22987899) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID22987899
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCOC1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O
InChIInChI=1S/C18H24N2O5/c1-24-17-15-9-5-8-14(20(15)18(22)23)16(21)19(17)10-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-12H2,1H3,(H,22,23)
InChIKeyDOPQDFLISIANJT-UHFFFAOYSA-N
XLogP1.92
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Related Compounds

2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 22987904
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
1-(1-hydroxy-2-methyl-5-propan-2-ylcyclohexyl)-2-[2-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonan-9-yl]ethane-1,2-dione
CID 21363560
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
methyl (2R,3R)-2-cyclohexyl-3-(phenylmethoxymethyl)aziridine-1-carboxylate
CID 102080852
(3S)-3-methyl-4-(2-phenylmethoxyethyl)-1-propylpiperazine-2,5-dione
CID 165423639
acetic acid;butoxymethylbenzene
CID 139463153
1-[(2R,6R)-2,6-bis(phenylmethoxymethyl)piperidin-1-yl]propan-1-one
CID 10022740
(3R)-3-benzyl-1-(2-methoxyethyl)-4-(2-phenylmethoxyethyl)piperazine-2,5-dione;formic acid
CID 166598382
(1R,5S)-6-methyl-3-(4-phenylmethoxybutanoyl)-3,6-diazabicyclo[3.2.2]nonan-7-one
CID 133136699

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 22987899) is 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is COC1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O.
What is the InChIKey of 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is DOPQDFLISIANJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-17-15-9-5-8-14(20(15)18(22)23)16(21)19(17)10-11-25-12-13-6-3-2-4-7-13/h2-4,6-7,14-15,17H,5,8-12H2,1H3,(H,22,23).
What are the key properties of 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 22987899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).