3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C17H19NO3 — CID 2931677

IUPAC3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(20)21/h2-7,12-15H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyUYHDXLHSMBTREL-UHFFFAOYSA-N
MW285.34 g/mol
LogP2.13
Rot. Bonds4

About 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 2931677) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID2931677
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCc1ccc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1
InChIInChI=1S/C17H19NO3/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(20)21/h2-7,12-15H,8-9H2,1H3,(H,18,19)(H,20,21)
InChIKeyUYHDXLHSMBTREL-UHFFFAOYSA-N
XLogP2.13
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 2931677) is 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is Cc1ccc(CNC(=O)C2C3C=CC(C3)C2C(=O)O)cc1.
What is the InChIKey of 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is UYHDXLHSMBTREL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10-2-4-11(5-3-10)9-18-16(19)14-12-6-7-13(8-12)15(14)17(20)21/h2-7,12-15H,8-9H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 285.34 g/mol, XLogP of 2.13, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 2931677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).