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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Related Compounds

US10858373, Example 15
CID 135251269
US10858373, Example 17
CID 135251270
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-ethyl-1,3-oxazinan-2-one
CID 24750611
(6S)-6-[[benzyl-[(4-fluorophenyl)methyl]amino]methyl]-3-methyl-1,3-oxazinan-2-one
CID 44410152
2-(4-Methylpiperazin-1-yl)ethyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 42633289
(4-Methylmorpholin-2-yl)methyl 4-[(4-fluorophenyl)methyl]piperazine-1-carboxylate
CID 42634356
3-[(2-Fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 66901720
3-[(3,4-Difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carboxylic acid
CID 66901834
3-[(3,4-difluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
CID 87197729
3-[(2-fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decane-8-carbothioic S-acid
CID 87197741
(4-Fluorophenyl)methyl-[(2-methyloxiran-2-yl)methyl]carbamic acid
CID 87851241
[3-[(2-Fluorophenyl)methyl]-2-oxo-1-oxa-3,8-diazaspiro[4.5]decan-8-yl] hydrogen carbonate
CID 90706494

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).