3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C14H18F3N3O3 — CID 135240489

IUPAC3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-6-18-20(8-11)7-10-5-13(23-9-10)1-3-19(4-2-13)12(21)22/h6,8,10H,1-5,7,9H2,(H,21,22)
InChIKeyZBVPBGRDBJUNOE-UHFFFAOYSA-N
MW333.31 g/mol
LogP2.45
Rot. Bonds2

About 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 135240489) has the molecular formula C14H18F3N3O3 and a molecular weight of 333.31 g/mol. Its IUPAC name is 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID135240489
Molecular FormulaC14H18F3N3O3
Molecular Weight333.31 g/mol
Exact Mass333.13
IUPAC Name3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2
InChIInChI=1S/C14H18F3N3O3/c15-14(16,17)11-6-18-20(8-11)7-10-5-13(23-9-10)1-3-19(4-2-13)12(21)22/h6,8,10H,1-5,7,9H2,(H,21,22)
InChIKeyZBVPBGRDBJUNOE-UHFFFAOYSA-N
XLogP2.45
TPSA67.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.31
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 135240489) is 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(Cn1cc(C(F)(F)F)cn1)CO2.
What is the InChIKey of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is ZBVPBGRDBJUNOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F3N3O3/c15-14(16,17)11-6-18-20(8-11)7-10-5-13(23-9-10)1-3-19(4-2-13)12(21)22/h6,8,10H,1-5,7,9H2,(H,21,22).
What are the key properties of 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 333.31 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(trifluoromethyl)pyrazol-1-yl]methyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 135240489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).