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

C16H22F3N3O3 — CID 172791481

IUPACpropan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C16H22F3N3O3/c1-11(2)25-14(23)21-5-3-15(4-6-21)7-13(10-24-15)22-9-12(8-20-22)16(17,18)19/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyPPYFHBARFPWPLA-UHFFFAOYSA-N
MW361.36 g/mol
LogP3.24
Rot. Bonds2

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

propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 172791481) has the molecular formula C16H22F3N3O3 and a molecular weight of 361.36 g/mol. Its IUPAC name is propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID172791481
Molecular FormulaC16H22F3N3O3
Molecular Weight361.36 g/mol
Exact Mass361.16
IUPAC Namepropan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C16H22F3N3O3/c1-11(2)25-14(23)21-5-3-15(4-6-21)7-13(10-24-15)22-9-12(8-20-22)16(17,18)19/h8-9,11,13H,3-7,10H2,1-2H3
InChIKeyPPYFHBARFPWPLA-UHFFFAOYSA-N
XLogP3.24
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate (CID 172791481) is propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is CC(C)OC(=O)N1CCC2(CC1)CC(n1cc(C(F)(F)F)cn1)CO2.
What is the InChIKey of propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is PPYFHBARFPWPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F3N3O3/c1-11(2)25-14(23)21-5-3-15(4-6-21)7-13(10-24-15)22-9-12(8-20-22)16(17,18)19/h8-9,11,13H,3-7,10H2,1-2H3.
What are the key properties of propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate?
propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 361.36 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[4-(trifluoromethyl)pyrazol-1-yl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 172791481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).