4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

C12H15NO4 — CID 3157050

IUPAC4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C12H15NO4/c1-2-5-13-6-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,7-9H,2,5-6H2,1H3,(H,15,16)
InChIKeyVAVSUFCIZJQGPX-UHFFFAOYSA-N
MW237.25 g/mol
LogP0.26
Rot. Bonds3

About 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid

4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (PubChem CID 3157050) has the molecular formula C12H15NO4 and a molecular weight of 237.25 g/mol. Its IUPAC name is 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.

Molecular Properties

Compound Name4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
PubChem CID3157050
Molecular FormulaC12H15NO4
Molecular Weight237.25 g/mol
Exact Mass237.10
IUPAC Name4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid
SMILESCCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O
InChIInChI=1S/C12H15NO4/c1-2-5-13-6-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,7-9H,2,5-6H2,1H3,(H,15,16)
InChIKeyVAVSUFCIZJQGPX-UHFFFAOYSA-N
XLogP0.26
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid with MolForge

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Related Compounds

2-Cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772052
Methyl 1-oxo-2-(propan-2-yl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154614
8-Methyl-6-oxo-3,4,6,6a,7,8-hexahydro-2H,10bH-8,10a-epoxy[1,3]oxazino[2,3-a]isoindole-7-carboxylic acid
CID 3161665
2-[1-(Ethoxycarbonyl)piperidin-4-yl]-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 4914572
Sbb012217
CID 3151656
(3aS,6R,7aR)-propyl 2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389722
butyl (3aS,6R,7aR)-2-(3-methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 5389826
Ethyl 2-cyclopentyl-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 651859
Propan-2-yl 1-oxo-2-(tetrahydrofuran-2-ylmethyl)-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 645004
4-Oxo-3-(tetrahydro-furan-2-ylmethyl)-10-oxa-3-aza-tricyclo[5.2.1.0*1,5*]dec-8-ene-6-carboxylic acid methyl ester
CID 651532
2-(3-Methoxypropyl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylic acid
CID 2772032
Methyl 2-(butan-2-yl)-1-oxo-1,2,3,6,7,7a-hexahydro-3a,6-epoxyisoindole-7-carboxylate
CID 3154649

Frequently Asked Questions

What is the IUPAC name of 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The IUPAC name of 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid (CID 3157050) is 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid.
What is the SMILES notation for 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The canonical SMILES for 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is CCCN1CC23C=CC(O2)C(C(=O)O)C3C1=O.
What is the InChIKey of 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
The InChIKey is VAVSUFCIZJQGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4/c1-2-5-13-6-12-4-3-7(17-12)8(11(15)16)9(12)10(13)14/h3-4,7-9H,2,5-6H2,1H3,(H,15,16).
What are the key properties of 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid?
4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid has a molecular weight of 237.25 g/mol, XLogP of 0.26, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-3-propyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxylic acid is sourced from PubChem (CID 3157050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).