3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C16H15NO6 — CID 2862827

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-8-1-2-9-12(7-8)22-6-5-21-9/h1-4,7,10-11,13-14H,5-6H2,(H,17,18)(H,19,20)
InChIKeyCECJSNLAQXUWRR-UHFFFAOYSA-N
MW317.30 g/mol
LogP1.05
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2862827) has the molecular formula C16H15NO6 and a molecular weight of 317.30 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2862827
Molecular FormulaC16H15NO6
Molecular Weight317.30 g/mol
Exact Mass317.09
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C16H15NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-8-1-2-9-12(7-8)22-6-5-21-9/h1-4,7,10-11,13-14H,5-6H2,(H,17,18)(H,19,20)
InChIKeyCECJSNLAQXUWRR-UHFFFAOYSA-N
XLogP1.05
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)-oxomethyl]-1-cyclohexanecarboxylic acid
CID 2862450
6-(2,3-Dihydro-1,4-benzodioxin-6-ylcarbamoyl)cyclohex-3-ene-1-carboxylic acid
CID 4746352
3-(3-Methoxy-phenylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933291
3-(4-Methoxy-phenylcarbamoyl)-7-oxa-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3147391
1-(2,3-Dihydro-1,4-benzodioxin-6-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 2741832
N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentanecarboxamide
CID 4383427
3-{[(3,4-Dimethoxyphenyl)amino]carbonyl}-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
CID 6466302
6-(1,3-Benzodioxol-5-ylcarbamoyl)-3,4-dimethylcyclohex-3-ene-1-carboxylic acid
CID 2826344
3-[(2,3-Dihydro-1,4-benzodioxin-6-ylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932720
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpentanamide
CID 2947028
3-(1,3-Benzodioxol-5-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2933302
4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-4-oxobutanoic acid
CID 2809502

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2862827) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)C1C2C=CC(O2)C1C(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CECJSNLAQXUWRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO6/c18-15(13-10-3-4-11(23-10)14(13)16(19)20)17-8-1-2-9-12(7-8)22-6-5-21-9/h1-4,7,10-11,13-14H,5-6H2,(H,17,18)(H,19,20).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 317.30 g/mol, XLogP of 1.05, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2862827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).