4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C16H21FN2O5S — CID 126527396

IUPAC4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)O)CC2
InChIInChI=1S/C16H21FN2O5S/c1-12-16(6-8-18(9-7-16)15(20)21)24-11-10-19(12)25(22,23)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,20,21)
InChIKeyZVBUWZODTWKDMZ-UHFFFAOYSA-N
MW372.42 g/mol
LogP1.75
Rot. Bonds2

About 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 126527396) has the molecular formula C16H21FN2O5S and a molecular weight of 372.42 g/mol. Its IUPAC name is 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID126527396
Molecular FormulaC16H21FN2O5S
Molecular Weight372.42 g/mol
Exact Mass372.12
IUPAC Name4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESCC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)O)CC2
InChIInChI=1S/C16H21FN2O5S/c1-12-16(6-8-18(9-7-16)15(20)21)24-11-10-19(12)25(22,23)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,20,21)
InChIKeyZVBUWZODTWKDMZ-UHFFFAOYSA-N
XLogP1.75
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.42
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 126527396) is 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is CC1N(S(=O)(=O)c2ccc(F)cc2)CCOC12CCN(C(=O)O)CC2.
What is the InChIKey of 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is ZVBUWZODTWKDMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O5S/c1-12-16(6-8-18(9-7-16)15(20)21)24-11-10-19(12)25(22,23)14-4-2-13(17)3-5-14/h2-5,12H,6-11H2,1H3,(H,20,21).
What are the key properties of 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 372.42 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)sulfonyl-5-methyl-1-oxa-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 126527396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).