9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid

C14H22F2N2O2 — CID 66700787

IUPAC9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C14H22F2N2O2/c15-14(16)9-18(10-14)11-1-3-13(4-2-11)5-7-17(8-6-13)12(19)20/h11H,1-10H2,(H,19,20)
InChIKeyIKJFQEHPZZAKPO-UHFFFAOYSA-N
MW288.34 g/mol
LogP2.64
Rot. Bonds1

About 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid

9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid (PubChem CID 66700787) has the molecular formula C14H22F2N2O2 and a molecular weight of 288.34 g/mol. Its IUPAC name is 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid.

Molecular Properties

Compound Name9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
PubChem CID66700787
Molecular FormulaC14H22F2N2O2
Molecular Weight288.34 g/mol
Exact Mass288.16
IUPAC Name9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid
SMILESO=C(O)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1
InChIInChI=1S/C14H22F2N2O2/c15-14(16)9-18(10-14)11-1-3-13(4-2-11)5-7-17(8-6-13)12(19)20/h11H,1-10H2,(H,19,20)
InChIKeyIKJFQEHPZZAKPO-UHFFFAOYSA-N
XLogP2.64
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.34
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The IUPAC name of 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid (CID 66700787) is 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid.
What is the SMILES notation for 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The canonical SMILES for 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid is O=C(O)N1CCC2(CCC(N3CC(F)(F)C3)CC2)CC1.
What is the InChIKey of 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid?
The InChIKey is IKJFQEHPZZAKPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22F2N2O2/c15-14(16)9-18(10-14)11-1-3-13(4-2-11)5-7-17(8-6-13)12(19)20/h11H,1-10H2,(H,19,20).
What are the key properties of 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid?
9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid has a molecular weight of 288.34 g/mol, XLogP of 2.64, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(3,3-difluoroazetidin-1-yl)-3-azaspiro[5.5]undecane-3-carboxylic acid is sourced from PubChem (CID 66700787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).