propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C15H22FN3O3 — CID 172798561

IUPACpropan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)C[C@H](n1cc(F)cn1)CO2
InChIInChI=1S/C15H22FN3O3/c1-11(2)22-14(20)18-5-3-15(4-6-18)7-13(10-21-15)19-9-12(16)8-17-19/h8-9,11,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyQNQVWLWCQLEEHE-ZDUSSCGKSA-N
MW311.36 g/mol
LogP2.36
Rot. Bonds2

About propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 172798561) has the molecular formula C15H22FN3O3 and a molecular weight of 311.36 g/mol. Its IUPAC name is propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID172798561
Molecular FormulaC15H22FN3O3
Molecular Weight311.36 g/mol
Exact Mass311.16
IUPAC Namepropan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)C[C@H](n1cc(F)cn1)CO2
InChIInChI=1S/C15H22FN3O3/c1-11(2)22-14(20)18-5-3-15(4-6-18)7-13(10-21-15)19-9-12(16)8-17-19/h8-9,11,13H,3-7,10H2,1-2H3/t13-/m0/s1
InChIKeyQNQVWLWCQLEEHE-ZDUSSCGKSA-N
XLogP2.36
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.36
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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
(3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 135237190
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 172798561) is propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)OC(=O)N1CCC2(CC1)C[C@H](n1cc(F)cn1)CO2.
What is the InChIKey of propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is QNQVWLWCQLEEHE-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22FN3O3/c1-11(2)22-14(20)18-5-3-15(4-6-18)7-13(10-21-15)19-9-12(16)8-17-19/h8-9,11,13H,3-7,10H2,1-2H3/t13-/m0/s1.
What are the key properties of propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 311.36 g/mol, XLogP of 2.36, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (3S)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 172798561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).