4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid

C15H17NO5 — CID 66249509

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO5/c1-15(14(19)20)6-21-5-9(15)16-12(17)10-7-2-3-8(4-7)11(10)13(16)18/h2-3,7-11H,4-6H2,1H3,(H,19,20)
InChIKeyUOXRDNMMWJWDPS-UHFFFAOYSA-N
MW291.30 g/mol
LogP0.28
Rot. Bonds2

About 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid

4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid (PubChem CID 66249509) has the molecular formula C15H17NO5 and a molecular weight of 291.30 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid
PubChem CID66249509
Molecular FormulaC15H17NO5
Molecular Weight291.30 g/mol
Exact Mass291.11
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid
SMILESCC1(C(=O)O)COCC1N1C(=O)C2C3C=CC(C3)C2C1=O
InChIInChI=1S/C15H17NO5/c1-15(14(19)20)6-21-5-9(15)16-12(17)10-7-2-3-8(4-7)11(10)13(16)18/h2-3,7-11H,4-6H2,1H3,(H,19,20)
InChIKeyUOXRDNMMWJWDPS-UHFFFAOYSA-N
XLogP0.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.30
LogP ≤ 50.28
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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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid (CID 66249509) is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid is CC1(C(=O)O)COCC1N1C(=O)C2C3C=CC(C3)C2C1=O.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid?
The InChIKey is UOXRDNMMWJWDPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO5/c1-15(14(19)20)6-21-5-9(15)16-12(17)10-7-2-3-8(4-7)11(10)13(16)18/h2-3,7-11H,4-6H2,1H3,(H,19,20).
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid?
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid has a molecular weight of 291.30 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)-3-methyloxolane-3-carboxylic acid is sourced from PubChem (CID 66249509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).