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

C16H17NO4 — CID 3113535

IUPAC3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-21-12-4-2-3-11(8-12)17-15(18)13-9-5-6-10(7-9)14(13)16(19)20/h2-6,8-10,13-14H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyBIZXJOLLOODDNH-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.16
Rot. Bonds4

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

3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3113535) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3113535
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1
InChIInChI=1S/C16H17NO4/c1-21-12-4-2-3-11(8-12)17-15(18)13-9-5-6-10(7-9)14(13)16(19)20/h2-6,8-10,13-14H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyBIZXJOLLOODDNH-UHFFFAOYSA-N
XLogP2.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.16
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-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3113535) is 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1cccc(NC(=O)C2C3C=CC(C3)C2C(=O)O)c1.
What is the InChIKey of 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is BIZXJOLLOODDNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-21-12-4-2-3-11(8-12)17-15(18)13-9-5-6-10(7-9)14(13)16(19)20/h2-6,8-10,13-14H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 287.31 g/mol, XLogP of 2.16, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3113535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).