2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide

C17H18N2O4 — CID 21176100

IUPAC2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C17H18N2O4/c20-12-5-3-11(4-6-12)18-13(21)8-19-16(22)14-9-1-2-10(7-9)15(14)17(19)23/h3-6,9-10,14-15,20H,1-2,7-8H2,(H,18,21)/t9-,10-,14-,15+/m0/s1
InChIKeyUBSXWRKITMWVBO-FCIDVOKBSA-N
MW314.34 g/mol
LogP1.36
Rot. Bonds3

About 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide

2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide (PubChem CID 21176100) has the molecular formula C17H18N2O4 and a molecular weight of 314.34 g/mol. Its IUPAC name is 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide.

Molecular Properties

Compound Name2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
PubChem CID21176100
Molecular FormulaC17H18N2O4
Molecular Weight314.34 g/mol
Exact Mass314.13
IUPAC Name2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide
SMILESO=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(O)cc1
InChIInChI=1S/C17H18N2O4/c20-12-5-3-11(4-6-12)18-13(21)8-19-16(22)14-9-1-2-10(7-9)15(14)17(19)23/h3-6,9-10,14-15,20H,1-2,7-8H2,(H,18,21)/t9-,10-,14-,15+/m0/s1
InChIKeyUBSXWRKITMWVBO-FCIDVOKBSA-N
XLogP1.36
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
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
2-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(3-hydroxyphenyl)acetamide
CID 126210848
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-[[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-[[2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]acetyl]amino]benzoate
CID 11894243
[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
2-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-(4-fluorophenyl)acetamide
CID 7336702
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
N-(4-chlorophenyl)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]acetamide
CID 98304309

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide?
The IUPAC name of 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide (CID 21176100) is 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide.
What is the SMILES notation for 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide?
The canonical SMILES for 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide is O=C(CN1C(=O)[C@@H]2[C@H]3CC[C@@H](C3)[C@@H]2C1=O)Nc1ccc(O)cc1.
What is the InChIKey of 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide?
The InChIKey is UBSXWRKITMWVBO-FCIDVOKBSA-N. The full InChI is InChI=1S/C17H18N2O4/c20-12-5-3-11(4-6-12)18-13(21)8-19-16(22)14-9-1-2-10(7-9)15(14)17(19)23/h3-6,9-10,14-15,20H,1-2,7-8H2,(H,18,21)/t9-,10-,14-,15+/m0/s1.
What are the key properties of 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide?
2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide has a molecular weight of 314.34 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]-N-(4-hydroxyphenyl)acetamide is sourced from PubChem (CID 21176100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).