4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

C13H17NO4 — CID 106187209

IUPAC4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOCC(CO)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H17NO4/c1-18-6-9(5-15)14-12(16)10-7-2-3-8(4-7)11(10)13(14)17/h2-3,7-11,15H,4-6H2,1H3
InChIKeyNPJYICOLCFAXNL-UHFFFAOYSA-N
MW251.28 g/mol
LogP-0.20
Rot. Bonds4

About 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione

4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (PubChem CID 106187209) has the molecular formula C13H17NO4 and a molecular weight of 251.28 g/mol. Its IUPAC name is 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.

Molecular Properties

Compound Name4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
PubChem CID106187209
Molecular FormulaC13H17NO4
Molecular Weight251.28 g/mol
Exact Mass251.12
IUPAC Name4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
SMILESCOCC(CO)N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C13H17NO4/c1-18-6-9(5-15)14-12(16)10-7-2-3-8(4-7)11(10)13(14)17/h2-3,7-11,15H,4-6H2,1H3
InChIKeyNPJYICOLCFAXNL-UHFFFAOYSA-N
XLogP-0.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1R,2R,6R,7R)-4-methoxy-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 125180580
1-(1-hydroxy-3-methoxypropan-2-yl)-3,4-dimethylpyrrole-2,5-dione
CID 106187036
methyl (3S)-2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methylpentanoate
CID 100939490
methyl (2R)-2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]pentanoate
CID 882003
dimethyl 2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanedioate
CID 163895362
methyl (2S)-2-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-3-methylbutanoate
CID 6544778
(2S)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146818
(2R)-2-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]butanoic acid
CID 98146819
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)butanenitrile
CID 62094621
1-(4-hydroxy-1-methoxybutan-2-yl)-3,4-dimethylpyrrolidine-2,5-dione
CID 106159174
5-methylidene-4-propan-2-yl-4-azatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 121431618
4-(3-methylbut-3-en-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 67741005

Frequently Asked Questions

What is the IUPAC name of 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The IUPAC name of 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione (CID 106187209) is 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione.
What is the SMILES notation for 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The canonical SMILES for 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is COCC(CO)N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
The InChIKey is NPJYICOLCFAXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4/c1-18-6-9(5-15)14-12(16)10-7-2-3-8(4-7)11(10)13(14)17/h2-3,7-11,15H,4-6H2,1H3.
What are the key properties of 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione?
4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione has a molecular weight of 251.28 g/mol, XLogP of -0.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-hydroxy-3-methoxypropan-2-yl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione is sourced from PubChem (CID 106187209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).