4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

C15H19FN2O3S — CID 172800019

IUPAC4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)SCO2
InChIInChI=1S/C15H19FN2O3S/c16-13-3-1-12(2-4-13)9-18-10-15(21-11-22-18)5-7-17(8-6-15)14(19)20/h1-4H,5-11H2,(H,19,20)
InChIKeyQSTYXEGIBQKWKD-UHFFFAOYSA-N
MW326.39 g/mol
LogP2.78
Rot. Bonds2

About 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid

4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (PubChem CID 172800019) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.

Molecular Properties

Compound Name4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
PubChem CID172800019
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)SCO2
InChIInChI=1S/C15H19FN2O3S/c16-13-3-1-12(2-4-13)9-18-10-15(21-11-22-18)5-7-17(8-6-15)14(19)20/h1-4H,5-11H2,(H,19,20)
InChIKeyQSTYXEGIBQKWKD-UHFFFAOYSA-N
XLogP2.78
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The IUPAC name of 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid (CID 172800019) is 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid.
What is the SMILES notation for 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The canonical SMILES for 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is O=C(O)N1CCC2(CC1)CN(Cc1ccc(F)cc1)SCO2.
What is the InChIKey of 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
The InChIKey is QSTYXEGIBQKWKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c16-13-3-1-12(2-4-13)9-18-10-15(21-11-22-18)5-7-17(8-6-15)14(19)20/h1-4H,5-11H2,(H,19,20).
What are the key properties of 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid?
4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid has a molecular weight of 326.39 g/mol, XLogP of 2.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-fluorophenyl)methyl]-1-oxa-3-thia-4,9-diazaspiro[5.5]undecane-9-carboxylic acid is sourced from PubChem (CID 172800019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).