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

C18H19NO5 — CID 3569270

IUPAC3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C18H19NO5/c1-19(13-6-4-3-5-12(13)18(23)24-2)16(20)14-10-7-8-11(9-10)15(14)17(21)22/h3-8,10-11,14-15H,9H2,1-2H3,(H,21,22)
InChIKeyITWKMRRQFXIDAE-UHFFFAOYSA-N
MW329.35 g/mol
LogP1.96
Rot. Bonds4

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

3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3569270) has the molecular formula C18H19NO5 and a molecular weight of 329.35 g/mol. Its IUPAC name is 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3569270
Molecular FormulaC18H19NO5
Molecular Weight329.35 g/mol
Exact Mass329.13
IUPAC Name3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOC(=O)c1ccccc1N(C)C(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C18H19NO5/c1-19(13-6-4-3-5-12(13)18(23)24-2)16(20)14-10-7-8-11(9-10)15(14)17(21)22/h3-8,10-11,14-15H,9H2,1-2H3,(H,21,22)
InChIKeyITWKMRRQFXIDAE-UHFFFAOYSA-N
XLogP1.96
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.35
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3569270) is 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COC(=O)c1ccccc1N(C)C(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is ITWKMRRQFXIDAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO5/c1-19(13-6-4-3-5-12(13)18(23)24-2)16(20)14-10-7-8-11(9-10)15(14)17(21)22/h3-8,10-11,14-15H,9H2,1-2H3,(H,21,22).
What are the key properties of 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 329.35 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-methoxycarbonylphenyl)-methylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3569270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).