3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO4 — CID 2932024

IUPAC3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H19NO4/c1-9-3-6-13(22-2)12(7-9)18-16(19)14-10-4-5-11(8-10)15(14)17(20)21/h3-7,10-11,14-15H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXKAKQQOHKFSFDM-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.47
Rot. Bonds4

About 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2932024) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2932024
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C17H19NO4/c1-9-3-6-13(22-2)12(7-9)18-16(19)14-10-4-5-11(8-10)15(14)17(20)21/h3-7,10-11,14-15H,8H2,1-2H3,(H,18,19)(H,20,21)
InChIKeyXKAKQQOHKFSFDM-UHFFFAOYSA-N
XLogP2.47
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2932024) is 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is XKAKQQOHKFSFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-9-3-6-13(22-2)12(7-9)18-16(19)14-10-4-5-11(8-10)15(14)17(20)21/h3-7,10-11,14-15H,8H2,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 301.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxy-5-methylphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2932024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).