2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

C15H25NO2 — CID 66696965

IUPAC2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC1=CC2C(C1)CC2(CN)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-9-5-10-7-15(8-16,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8,16H2,1-4H3,(H,17,18)
InChIKeyRIJUMCVNRXJYGF-UHFFFAOYSA-N
MW251.37 g/mol
LogP2.66
Rot. Bonds3

About 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid

2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (PubChem CID 66696965) has the molecular formula C15H25NO2 and a molecular weight of 251.37 g/mol. Its IUPAC name is 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
PubChem CID66696965
Molecular FormulaC15H25NO2
Molecular Weight251.37 g/mol
Exact Mass251.19
IUPAC Name2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid
SMILESCC1=CC2C(C1)CC2(CN)C(C(=O)O)C(C)(C)C
InChIInChI=1S/C15H25NO2/c1-9-5-10-7-15(8-16,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8,16H2,1-4H3,(H,17,18)
InChIKeyRIJUMCVNRXJYGF-UHFFFAOYSA-N
XLogP2.66
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 52.66
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-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid (CID 66696965) is 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is CC1=CC2C(C1)CC2(CN)C(C(=O)O)C(C)(C)C.
What is the InChIKey of 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
The InChIKey is RIJUMCVNRXJYGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO2/c1-9-5-10-7-15(8-16,11(10)6-9)12(13(17)18)14(2,3)4/h6,10-12H,5,7-8,16H2,1-4H3,(H,17,18).
What are the key properties of 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid?
2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid has a molecular weight of 251.37 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(aminomethyl)-3-methyl-6-bicyclo[3.2.0]hept-3-enyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66696965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).