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

C13H19NO3 — CID 3262185

IUPAC3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKHDUOMPZLGJNQN-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.43
Rot. Bonds5

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

3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 3262185) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID3262185
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESCCCCNC(=O)C1C2C=CC(C2)C1C(=O)O
InChIInChI=1S/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17)
InChIKeyKHDUOMPZLGJNQN-UHFFFAOYSA-N
XLogP1.43
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 3262185) is 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is CCCCNC(=O)C1C2C=CC(C2)C1C(=O)O.
What is the InChIKey of 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is KHDUOMPZLGJNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-2-3-6-14-12(15)10-8-4-5-9(7-8)11(10)13(16)17/h4-5,8-11H,2-3,6-7H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 237.30 g/mol, XLogP of 1.43, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 3262185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).