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

C20H25NO4 — CID 3243526

IUPAC3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyTVZRUOVCQGOWIY-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.45
Rot. Bonds4

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

3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3243526) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3243526
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCOc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24)
InChIKeyTVZRUOVCQGOWIY-UHFFFAOYSA-N
XLogP3.45
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.45
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-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3243526) is 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is COc1ccc(C(C)(C)C)cc1NC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is TVZRUOVCQGOWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-20(2,3)13-7-8-15(25-4)14(10-13)21-18(22)16-11-5-6-12(9-11)17(16)19(23)24/h5-8,10-12,16-17H,9H2,1-4H3,(H,21,22)(H,23,24).
What are the key properties of 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 343.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-tert-butyl-2-methoxyphenyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3243526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).