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

C17H23FN2O4 — CID 118356506

IUPAC2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
SMILESNc1cccc(F)c1CCC1CN(C(=O)O)CC2(CCOCC2)O1
InChIInChI=1S/C17H23FN2O4/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,4-11,19H2,(H,21,22)
InChIKeyGNHHHEORUGZBCE-UHFFFAOYSA-N
MW338.38 g/mol
LogP2.27
Rot. Bonds3

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

2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid (PubChem CID 118356506) has the molecular formula C17H23FN2O4 and a molecular weight of 338.38 g/mol. Its IUPAC name is 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
PubChem CID118356506
Molecular FormulaC17H23FN2O4
Molecular Weight338.38 g/mol
Exact Mass338.16
IUPAC Name2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid
SMILESNc1cccc(F)c1CCC1CN(C(=O)O)CC2(CCOCC2)O1
InChIInChI=1S/C17H23FN2O4/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,4-11,19H2,(H,21,22)
InChIKeyGNHHHEORUGZBCE-UHFFFAOYSA-N
XLogP2.27
TPSA85.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.38
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The IUPAC name of 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid (CID 118356506) is 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid.
What is the SMILES notation for 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The canonical SMILES for 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid is Nc1cccc(F)c1CCC1CN(C(=O)O)CC2(CCOCC2)O1.
What is the InChIKey of 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
The InChIKey is GNHHHEORUGZBCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O4/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,4-11,19H2,(H,21,22).
What are the key properties of 2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid?
2-[2-(2-amino-6-fluorophenyl)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid has a molecular weight of 338.38 g/mol, XLogP of 2.27, 3 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)ethyl]-1,9-dioxa-4-azaspiro[5.5]undecane-4-carboxylic acid is sourced from PubChem (CID 118356506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).