tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

C16H24FN3O3 — CID 135251170

IUPACtert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3/t13-/m1/s1
InChIKeyASOFQNHNOLYBEL-CYBMUJFWSA-N
MW325.38 g/mol
LogP2.75
Rot. Bonds1

About tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 135251170) has the molecular formula C16H24FN3O3 and a molecular weight of 325.38 g/mol. Its IUPAC name is tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID135251170
Molecular FormulaC16H24FN3O3
Molecular Weight325.38 g/mol
Exact Mass325.18
IUPAC Nametert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2
InChIInChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3/t13-/m1/s1
InChIKeyASOFQNHNOLYBEL-CYBMUJFWSA-N
XLogP2.75
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.38
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 135251170) is tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)(C)OC(=O)N1CCC2(CC1)C[C@@H](n1cc(F)cn1)CO2.
What is the InChIKey of tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is ASOFQNHNOLYBEL-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H24FN3O3/c1-15(2,3)23-14(21)19-6-4-16(5-7-19)8-13(11-22-16)20-10-12(17)9-18-20/h9-10,13H,4-8,11H2,1-3H3/t13-/m1/s1.
What are the key properties of tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 325.38 g/mol, XLogP of 2.75, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-(4-fluoropyrazol-1-yl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 135251170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).