2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid

C13H19NO3 — CID 24689948

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C13H19NO3/c1-7(2)11(13(16)17)14-12(15)10-6-8-3-4-9(10)5-8/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKFBZYEZKUHMATD-UHFFFAOYSA-N
MW237.30 g/mol
LogP1.42
Rot. Bonds4

About 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid (PubChem CID 24689948) has the molecular formula C13H19NO3 and a molecular weight of 237.30 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
PubChem CID24689948
Molecular FormulaC13H19NO3
Molecular Weight237.30 g/mol
Exact Mass237.14
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid
SMILESCC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C13H19NO3/c1-7(2)11(13(16)17)14-12(15)10-6-8-3-4-9(10)5-8/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyKFBZYEZKUHMATD-UHFFFAOYSA-N
XLogP1.42
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 51.42
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 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid (CID 24689948) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid is CC(C)C(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
The InChIKey is KFBZYEZKUHMATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3/c1-7(2)11(13(16)17)14-12(15)10-6-8-3-4-9(10)5-8/h3-4,7-11H,5-6H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid has a molecular weight of 237.30 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-3-methylbutanoic acid is sourced from PubChem (CID 24689948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).