[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate

C18H20F3NO5 — CID 90814873

IUPAC[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate
SMILESCCCC(=O)Oc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H20F3NO5/c1-2-3-16(23)26-15-8-12(4-5-14(15)25-11-18(19,20)21)13-9-17(27-22-13)6-7-24-10-17/h4-5,8-9,22H,2-3,6-7,10-11H2,1H3
InChIKeyKSNCQLSVAFGJGK-UHFFFAOYSA-N
MW387.35 g/mol
LogP3.37
Rot. Bonds6

About [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate

[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate (PubChem CID 90814873) has the molecular formula C18H20F3NO5 and a molecular weight of 387.35 g/mol. Its IUPAC name is [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate.

Molecular Properties

Compound Name[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate
PubChem CID90814873
Molecular FormulaC18H20F3NO5
Molecular Weight387.35 g/mol
Exact Mass387.13
IUPAC Name[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate
SMILESCCCC(=O)Oc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F
InChIInChI=1S/C18H20F3NO5/c1-2-3-16(23)26-15-8-12(4-5-14(15)25-11-18(19,20)21)13-9-17(27-22-13)6-7-24-10-17/h4-5,8-9,22H,2-3,6-7,10-11H2,1H3
InChIKeyKSNCQLSVAFGJGK-UHFFFAOYSA-N
XLogP3.37
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.35
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate?
The IUPAC name of [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate (CID 90814873) is [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate.
What is the SMILES notation for [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate?
The canonical SMILES for [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate is CCCC(=O)Oc1cc(C2=CC3(CCOC3)ON2)ccc1OCC(F)(F)F.
What is the InChIKey of [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate?
The InChIKey is KSNCQLSVAFGJGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F3NO5/c1-2-3-16(23)26-15-8-12(4-5-14(15)25-11-18(19,20)21)13-9-17(27-22-13)6-7-24-10-17/h4-5,8-9,22H,2-3,6-7,10-11H2,1H3.
What are the key properties of [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate?
[5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate has a molecular weight of 387.35 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(1,7-dioxa-2-azaspiro[4.4]non-3-en-3-yl)-2-(2,2,2-trifluoroethoxy)phenyl] butanoate is sourced from PubChem (CID 90814873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).