(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C12H16FN3O3 — CID 135237190

IUPAC(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C12H16FN3O3/c13-9-6-14-16(7-9)10-5-12(19-8-10)1-3-15(4-2-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18)/t10-/m1/s1
InChIKeyWBJOPISUYXIDHU-SNVBAGLBSA-N
MW269.28 g/mol
LogP1.50
Rot. Bonds1

About (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 135237190) has the molecular formula C12H16FN3O3 and a molecular weight of 269.28 g/mol. Its IUPAC name is (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID135237190
Molecular FormulaC12H16FN3O3
Molecular Weight269.28 g/mol
Exact Mass269.12
IUPAC Name(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C12H16FN3O3/c13-9-6-14-16(7-9)10-5-12(19-8-10)1-3-15(4-2-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18)/t10-/m1/s1
InChIKeyWBJOPISUYXIDHU-SNVBAGLBSA-N
XLogP1.50
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

US10858373, Example 13
CID 135238413
US10858373, Example 12
CID 135238416
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126502884
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-pyrazol-1-yl-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 126505521
[(2R)-1,1,1-trifluoro-3-hydroxypropan-2-yl] 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237184
(1,1,1-Trifluoro-3-hydroxypropan-2-yl) 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237185
Tert-butyl 3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237200
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237255
(3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135237277
Tert-butyl 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 135237292
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane
CID 135237347
Tert-butyl 3-[4-(difluoromethyl)pyrazol-1-yl]-1-oxa-9-azaspiro[5.5]undecane-9-carboxylate
CID 135237391

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 135237190) is (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2.
What is the InChIKey of (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is WBJOPISUYXIDHU-SNVBAGLBSA-N. The full InChI is InChI=1S/C12H16FN3O3/c13-9-6-14-16(7-9)10-5-12(19-8-10)1-3-15(4-2-12)11(17)18/h6-7,10H,1-5,8H2,(H,17,18)/t10-/m1/s1.
What are the key properties of (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 269.28 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 135237190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).