3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C13H19NO4 — CID 82719747

IUPAC3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)ONC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-14-11(15)9-7-4-5-8(6-7)10(9)12(16)17/h4-5,7-10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRIIMPEDOAAADGB-UHFFFAOYSA-N
MW253.30 g/mol
LogP1.36
Rot. Bonds3

About 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 82719747) has the molecular formula C13H19NO4 and a molecular weight of 253.30 g/mol. Its IUPAC name is 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID82719747
Molecular FormulaC13H19NO4
Molecular Weight253.30 g/mol
Exact Mass253.13
IUPAC Name3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCC(C)(C)ONC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H19NO4/c1-13(2,3)18-14-11(15)9-7-4-5-8(6-7)10(9)12(16)17/h4-5,7-10H,6H2,1-3H3,(H,14,15)(H,16,17)
InChIKeyRIIMPEDOAAADGB-UHFFFAOYSA-N
XLogP1.36
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 51.36
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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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 82719747) is 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CC(C)(C)ONC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is RIIMPEDOAAADGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO4/c1-13(2,3)18-14-11(15)9-7-4-5-8(6-7)10(9)12(16)17/h4-5,7-10H,6H2,1-3H3,(H,14,15)(H,16,17).
What are the key properties of 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 253.30 g/mol, XLogP of 1.36, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methylpropan-2-yl)oxycarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 82719747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).