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

C14H21NO3 — CID 79806192

IUPAC2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,13(17)18)15-12(16)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNLDQHMWTKWDUOL-UHFFFAOYSA-N
MW251.33 g/mol
LogP1.96
Rot. Bonds5

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

2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid (PubChem CID 79806192) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid
PubChem CID79806192
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)C1CC2C=CC1C2)C(=O)O
InChIInChI=1S/C14H21NO3/c1-3-14(4-2,13(17)18)15-12(16)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNLDQHMWTKWDUOL-UHFFFAOYSA-N
XLogP1.96
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.96
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)-2-ethylbutanoic acid?
The IUPAC name of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid (CID 79806192) is 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid.
What is the SMILES notation for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid?
The canonical SMILES for 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid is CCC(CC)(NC(=O)C1CC2C=CC1C2)C(=O)O.
What is the InChIKey of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid?
The InChIKey is NLDQHMWTKWDUOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-3-14(4-2,13(17)18)15-12(16)11-8-9-5-6-10(11)7-9/h5-6,9-11H,3-4,7-8H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid?
2-(bicyclo[2.2.1]hept-5-ene-2-carbonylamino)-2-ethylbutanoic acid has a molecular weight of 251.33 g/mol, XLogP of 1.96, 5 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)-2-ethylbutanoic acid is sourced from PubChem (CID 79806192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).