3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C11H15NO4 — CID 64973985

IUPAC3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCONC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-16-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCZZVZKPPBUDQFU-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.58
Rot. Bonds4

About 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 64973985) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID64973985
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCONC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C11H15NO4/c1-2-16-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15)
InChIKeyCZZVZKPPBUDQFU-UHFFFAOYSA-N
XLogP0.58
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 82719747
(1R,2S,3R,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 18556790
(1R,2R,3S,4R)-3-[[3,5-bis(ethoxycarbonyl)phenyl]carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 124713541
(2R,3S)-3-(2-ethoxypropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114092891
(2R,3S)-3-(2-methylbutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114091575
3-(3-methylpentan-3-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 114174147
bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylic acid;silver
CID 58884336
(1R,2S,3R,4S)-3-(pentylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 51419031
(1R,2S,3R,4R)-3-[(4-ethoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 98283674
(1S,4R)-3-(3-triethoxysilylpropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 174032142
(1S,2R,4R)-3-propanoylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 130996457

Frequently Asked Questions

What is the IUPAC name of 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 64973985) is 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCONC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is CZZVZKPPBUDQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-2-16-12-10(13)8-6-3-4-7(5-6)9(8)11(14)15/h3-4,6-9H,2,5H2,1H3,(H,12,13)(H,14,15).
What are the key properties of 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 225.24 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethoxycarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 64973985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).