5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid

C17H15NO6 — CID 19181197

IUPAC5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C17H15NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h4-8,12-13H,1-3H2,(H,21,22)(H,23,24)/t7-,8-,12-,13+/m1/s1
InChIKeyCUTRFYDWLHUNDC-RRGXMBOYSA-N
MW329.31 g/mol
LogP1.62
Rot. Bonds3

About 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid

5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid (PubChem CID 19181197) has the molecular formula C17H15NO6 and a molecular weight of 329.31 g/mol. Its IUPAC name is 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
PubChem CID19181197
Molecular FormulaC17H15NO6
Molecular Weight329.31 g/mol
Exact Mass329.09
IUPAC Name5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1
InChIInChI=1S/C17H15NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h4-8,12-13H,1-3H2,(H,21,22)(H,23,24)/t7-,8-,12-,13+/m1/s1
InChIKeyCUTRFYDWLHUNDC-RRGXMBOYSA-N
XLogP1.62
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
CID 2832551
3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99733602
3-[[3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 11892579
3-[[3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoyl]amino]benzoic acid
CID 124767384
4-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 3446292
2-chloro-5-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98353746
(1S,2R,6S,7S)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 18555085
4-phenyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 548819
[3-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]phenyl] benzoate
CID 11881592
ethyl 3-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11880415
(1S,2R,6S,7R)-4-(4-aminophenyl)-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 7123151
(2-phenylphenyl) 3-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 124715543

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid (CID 19181197) is 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)[C@@H]3[C@@H]4CC[C@H](C4)[C@@H]3C2=O)c1.
What is the InChIKey of 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid?
The InChIKey is CUTRFYDWLHUNDC-RRGXMBOYSA-N. The full InChI is InChI=1S/C17H15NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h4-8,12-13H,1-3H2,(H,21,22)(H,23,24)/t7-,8-,12-,13+/m1/s1.
What are the key properties of 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid?
5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid has a molecular weight of 329.31 g/mol, XLogP of 1.62, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 19181197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).