6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H20F3NO4 — CID 119174664

IUPAC6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C19H20F3NO4/c1-2-9-27-15-4-3-12(19(20,21)22)10-13(15)16(24)23-7-5-18(6-8-23)11-14(18)17(25)26/h2-4,10,14H,1,5-9,11H2,(H,25,26)
InChIKeyWOWHQNHYVNSZNH-UHFFFAOYSA-N
MW383.37 g/mol
LogP3.60
Rot. Bonds5

About 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174664) has the molecular formula C19H20F3NO4 and a molecular weight of 383.37 g/mol. Its IUPAC name is 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174664
Molecular FormulaC19H20F3NO4
Molecular Weight383.37 g/mol
Exact Mass383.13
IUPAC Name6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESC=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O
InChIInChI=1S/C19H20F3NO4/c1-2-9-27-15-4-3-12(19(20,21)22)10-13(15)16(24)23-7-5-18(6-8-23)11-14(18)17(25)26/h2-4,10,14H,1,5-9,11H2,(H,25,26)
InChIKeyWOWHQNHYVNSZNH-UHFFFAOYSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174664) is 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is C=CCOc1ccc(C(F)(F)F)cc1C(=O)N1CCC2(CC1)CC2C(=O)O.
What is the InChIKey of 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is WOWHQNHYVNSZNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3NO4/c1-2-9-27-15-4-3-12(19(20,21)22)10-13(15)16(24)23-7-5-18(6-8-23)11-14(18)17(25)26/h2-4,10,14H,1,5-9,11H2,(H,25,26).
What are the key properties of 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 383.37 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-prop-2-enoxy-5-(trifluoromethyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).