2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid

C16H20FNO4S — CID 166266475

IUPAC2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)Cc2ccc(F)cc2)C2(CC2)C1
InChIInChI=1S/C16H20FNO4S/c17-14-3-1-12(2-4-14)11-23(21,22)18-8-5-13(9-15(19)20)10-16(18)6-7-16/h1-4,13H,5-11H2,(H,19,20)
InChIKeyDVSHYBXXTSLHJJ-UHFFFAOYSA-N
MW341.40 g/mol
LogP2.37
Rot. Bonds5

About 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid

2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid (PubChem CID 166266475) has the molecular formula C16H20FNO4S and a molecular weight of 341.40 g/mol. Its IUPAC name is 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid.

Molecular Properties

Compound Name2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid
PubChem CID166266475
Molecular FormulaC16H20FNO4S
Molecular Weight341.40 g/mol
Exact Mass341.11
IUPAC Name2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid
SMILESO=C(O)CC1CCN(S(=O)(=O)Cc2ccc(F)cc2)C2(CC2)C1
InChIInChI=1S/C16H20FNO4S/c17-14-3-1-12(2-4-14)11-23(21,22)18-8-5-13(9-15(19)20)10-16(18)6-7-16/h1-4,13H,5-11H2,(H,19,20)
InChIKeyDVSHYBXXTSLHJJ-UHFFFAOYSA-N
XLogP2.37
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.40
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid?
The IUPAC name of 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid (CID 166266475) is 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid.
What is the SMILES notation for 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid?
The canonical SMILES for 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid is O=C(O)CC1CCN(S(=O)(=O)Cc2ccc(F)cc2)C2(CC2)C1.
What is the InChIKey of 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid?
The InChIKey is DVSHYBXXTSLHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO4S/c17-14-3-1-12(2-4-14)11-23(21,22)18-8-5-13(9-15(19)20)10-16(18)6-7-16/h1-4,13H,5-11H2,(H,19,20).
What are the key properties of 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid?
2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid has a molecular weight of 341.40 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4-fluorophenyl)methylsulfonyl]-4-azaspiro[2.5]octan-7-yl]acetic acid is sourced from PubChem (CID 166266475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).