methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate

C18H20F3NO5 — CID 166283777

IUPACmethyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc(O)cc(C(F)(F)F)c2)C2(CCC2)CO1
InChIInChI=1S/C18H20F3NO5/c1-26-15(24)8-14-9-22(17(10-27-14)3-2-4-17)16(25)11-5-12(18(19,20)21)7-13(23)6-11/h5-7,14,23H,2-4,8-10H2,1H3
InChIKeyQSUXJODEEWHPQS-UHFFFAOYSA-N
MW387.35 g/mol
LogP2.74
Rot. Bonds3

About methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate

methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate (PubChem CID 166283777) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 g/mol. Its IUPAC name is methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate
PubChem CID166283777
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Namemethyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate
SMILESCOC(=O)CC1CN(C(=O)c2cc(O)cc(C(F)(F)F)c2)C2(CCC2)CO1
InChIInChI=1S/C18H20F3NO5/c1-26-15(24)8-14-9-22(17(10-27-14)3-2-4-17)16(25)11-5-12(18(19,20)21)7-13(23)6-11/h5-7,14,23H,2-4,8-10H2,1H3
InChIKeyQSUXJODEEWHPQS-UHFFFAOYSA-N
XLogP2.74
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate?
The IUPAC name of methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate (CID 166283777) is methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate.
What is the SMILES notation for methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate?
The canonical SMILES for methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate is COC(=O)CC1CN(C(=O)c2cc(O)cc(C(F)(F)F)c2)C2(CCC2)CO1.
What is the InChIKey of methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate?
The InChIKey is QSUXJODEEWHPQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5/c1-26-15(24)8-14-9-22(17(10-27-14)3-2-4-17)16(25)11-5-12(18(19,20)21)7-13(23)6-11/h5-7,14,23H,2-4,8-10H2,1H3.
What are the key properties of methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate?
methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate has a molecular weight of 387.35 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[5-[3-hydroxy-5-(trifluoromethyl)benzoyl]-8-oxa-5-azaspiro[3.5]nonan-7-yl]acetate is sourced from PubChem (CID 166283777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).