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

C17H20N2O5 — CID 22987904

IUPAC2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O
InChIInChI=1S/C17H20N2O5/c20-15-13-7-4-8-14(19(13)17(22)23)16(21)18(15)9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,22,23)
InChIKeyDLRJEALIFQWVPD-UHFFFAOYSA-N
MW332.36 g/mol
LogP1.47
Rot. Bonds5

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

2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 22987904) has the molecular formula C17H20N2O5 and a molecular weight of 332.36 g/mol. Its IUPAC name is 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID22987904
Molecular FormulaC17H20N2O5
Molecular Weight332.36 g/mol
Exact Mass332.14
IUPAC Name2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESO=C1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O
InChIInChI=1S/C17H20N2O5/c20-15-13-7-4-8-14(19(13)17(22)23)16(21)18(15)9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,22,23)
InChIKeyDLRJEALIFQWVPD-UHFFFAOYSA-N
XLogP1.47
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-methoxy-4-oxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid
CID 22987899
3-(2-phenylmethoxyethyl)imidazolidine-2,4-dione
CID 19829208
3,5-dimethyl-4-(2-phenylmethoxyethyl)piperazine-1-carboxylic acid
CID 90345091
3-(hydroxymethyl)-1-(2-phenylmethoxyethyl)azetidin-2-one
CID 135122861
2-[2-(2-phenylmethoxyethoxy)ethyl]isoindole-1,3-dione
CID 51354396
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
1-(2-phenylmethoxyethyl)-1,3-diazinane-2,4,6-trione
CID 144763307
bis(3-[4-(2-phenylmethoxyethyl)piperazin-1-yl]propanoic acid);hydrate
CID 156599366
N-[(3S)-1-methyl-2-oxopyrrolidin-3-yl]-4-phenylmethoxybutanamide
CID 95981025
(7aS)-2-[(2R)-2-hydroxy-3-phenylmethoxypropyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 95151463
1-(6-phenylmethoxyhexyl)piperidine-4-carboxamide
CID 139907384
3-amino-1-(3-phenylmethoxypropyl)azetidin-2-one
CID 130948949

Frequently Asked Questions

What is the IUPAC name of 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid (CID 22987904) is 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is O=C1C2CCCC(C(=O)N1CCOCc1ccccc1)N2C(=O)O.
What is the InChIKey of 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is DLRJEALIFQWVPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5/c20-15-13-7-4-8-14(19(13)17(22)23)16(21)18(15)9-10-24-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H,22,23).
What are the key properties of 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid?
2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 332.36 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dioxo-3-(2-phenylmethoxyethyl)-3,9-diazabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 22987904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).