4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid

C18H18N2O5 — CID 18555948

IUPAC4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h3-6,10-11,14-15H,1-2,7-8H2,(H,19,21)(H,24,25)/t10-,11-,14-,15-/m0/s1
InChIKeyWOCYZUXJQGVZAD-GVARAGBVSA-N
MW342.35 g/mol
LogP1.35
Rot. Bonds4

About 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid

4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid (PubChem CID 18555948) has the molecular formula C18H18N2O5 and a molecular weight of 342.35 g/mol. Its IUPAC name is 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
PubChem CID18555948
Molecular FormulaC18H18N2O5
Molecular Weight342.35 g/mol
Exact Mass342.12
IUPAC Name4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H18N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h3-6,10-11,14-15H,1-2,7-8H2,(H,19,21)(H,24,25)/t10-,11-,14-,15-/m0/s1
InChIKeyWOCYZUXJQGVZAD-GVARAGBVSA-N
XLogP1.35
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid with MolForge

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Related Compounds

2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
CID 21176100
2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-methylphenyl)acetamide
CID 6567246
2-[(1R,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-fluorophenyl)acetamide
CID 7014575
N-(3,4-dimethylphenyl)-2-[(1R,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 11870115
N-(3,4-dimethylphenyl)-2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetamide
CID 98331724
2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 126210848
2-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid
CID 6567252
[2-(4-acetylanilino)-2-oxoethyl] 2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetate
CID 21175630
N-(4-acetylphenyl)-2-[(1R,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]acetamide
CID 98535911
4-[[2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]acetyl]amino]benzoic acid
CID 1306176
2-[[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
CID 11894243
N-(4-bromophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304311

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid (CID 18555948) is 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid is O=C(CN1C(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
The InChIKey is WOCYZUXJQGVZAD-GVARAGBVSA-N. The full InChI is InChI=1S/C18H18N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h3-6,10-11,14-15H,1-2,7-8H2,(H,19,21)(H,24,25)/t10-,11-,14-,15-/m0/s1.
What are the key properties of 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid?
4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid has a molecular weight of 342.35 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(1S,2S,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoic acid is sourced from PubChem (CID 18555948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).