ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane

C16H23NO3 — CID 158217769

IUPACethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane
SMILESC1CC2CCC1CO2.CCOC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2.C7H12O/c1-2-12-9(11)7-5-3-4-6-8(7)10;1-3-7-4-2-6(1)5-8-7/h3-6H,2,10H2,1H3;6-7H,1-5H2
InChIKeyGCWILFKIPCJHJV-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.02
Rot. Bonds2

About ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane

ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane (PubChem CID 158217769) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane.

Molecular Properties

Compound Nameethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane
PubChem CID158217769
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Nameethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane
SMILESC1CC2CCC1CO2.CCOC(=O)c1ccccc1N
InChIInChI=1S/C9H11NO2.C7H12O/c1-2-12-9(11)7-5-3-4-6-8(7)10;1-3-7-4-2-6(1)5-8-7/h3-6H,2,10H2,1H3;6-7H,1-5H2
InChIKeyGCWILFKIPCJHJV-UHFFFAOYSA-N
XLogP3.02
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane?
The IUPAC name of ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane (CID 158217769) is ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane.
What is the SMILES notation for ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane?
The canonical SMILES for ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane is C1CC2CCC1CO2.CCOC(=O)c1ccccc1N.
What is the InChIKey of ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane?
The InChIKey is GCWILFKIPCJHJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2.C7H12O/c1-2-12-9(11)7-5-3-4-6-8(7)10;1-3-7-4-2-6(1)5-8-7/h3-6H,2,10H2,1H3;6-7H,1-5H2.
What are the key properties of ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane?
ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane has a molecular weight of 277.36 g/mol, XLogP of 3.02, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-aminobenzoate;2-oxabicyclo[2.2.2]octane is sourced from PubChem (CID 158217769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).