2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid

C17H19FN2O4 — CID 118356499

IUPAC2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
SMILESNc1cccc(F)c1C#CC1CN(C(=O)O)CC2(CCOCC2)O1
InChIInChI=1S/C17H19FN2O4/c18-14-2-1-3-15(19)13(14)5-4-12-10-20(16(21)22)11-17(24-12)6-8-23-9-7-17/h1-3,12H,6-11,19H2,(H,21,22)
InChIKeyGSDSDUVXDDHELL-UHFFFAOYSA-N
MW334.35 g/mol
LogP1.69
Rot. Bonds

About 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid

2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 118356499) has the molecular formula C17H19FN2O4 and a molecular weight of 334.35 g/mol. Its IUPAC name is 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
PubChem CID118356499
Molecular FormulaC17H19FN2O4
Molecular Weight334.35 g/mol
Exact Mass334.13
IUPAC Name2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
SMILESNc1cccc(F)c1C#CC1CN(C(=O)O)CC2(CCOCC2)O1
InChIInChI=1S/C17H19FN2O4/c18-14-2-1-3-15(19)13(14)5-4-12-10-20(16(21)22)11-17(24-12)6-8-23-9-7-17/h1-3,12H,6-11,19H2,(H,21,22)
InChIKeyGSDSDUVXDDHELL-UHFFFAOYSA-N
XLogP1.69
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.35
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid (CID 118356499) is 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid is Nc1cccc(F)c1C#CC1CN(C(=O)O)CC2(CCOCC2)O1.
What is the InChIKey of 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is GSDSDUVXDDHELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN2O4/c18-14-2-1-3-15(19)13(14)5-4-12-10-20(16(21)22)11-17(24-12)6-8-23-9-7-17/h1-3,12H,6-11,19H2,(H,21,22).
What are the key properties of 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 334.35 g/mol, XLogP of 1.69, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-amino-6-fluorophenyl)ethynyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 118356499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).