3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

C16H18F3NO4 — CID 135240252

IUPAC3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-2-11(8-13)12-9-15(23-10-12)4-6-20(7-5-15)14(21)22/h1-3,8,12H,4-7,9-10H2,(H,21,22)
InChIKeyBZZYUMWKZKWLEK-UHFFFAOYSA-N
MW345.32 g/mol
LogP3.60
Rot. Bonds2

About 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid

3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (PubChem CID 135240252) has the molecular formula C16H18F3NO4 and a molecular weight of 345.32 g/mol. Its IUPAC name is 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
PubChem CID135240252
Molecular FormulaC16H18F3NO4
Molecular Weight345.32 g/mol
Exact Mass345.12
IUPAC Name3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
SMILESO=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2
InChIInChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-2-11(8-13)12-9-15(23-10-12)4-6-20(7-5-15)14(21)22/h1-3,8,12H,4-7,9-10H2,(H,21,22)
InChIKeyBZZYUMWKZKWLEK-UHFFFAOYSA-N
XLogP3.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.32
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid (CID 135240252) is 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is O=C(O)N1CCC2(CC1)CC(c1cccc(OC(F)(F)F)c1)CO2.
What is the InChIKey of 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is BZZYUMWKZKWLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3NO4/c17-16(18,19)24-13-3-1-2-11(8-13)12-9-15(23-10-12)4-6-20(7-5-15)14(21)22/h1-3,8,12H,4-7,9-10H2,(H,21,22).
What are the key properties of 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid?
3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 345.32 g/mol, XLogP of 3.60, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(trifluoromethoxy)phenyl]-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 135240252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).