1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid

C15H14F3NO5 — CID 69382888

IUPAC1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
SMILESC=CCOc1ccc(C(=O)N2CCC2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-2-7-23-11-4-3-9(8-12(11)24-15(16,17)18)13(20)19-6-5-10(19)14(21)22/h2-4,8,10H,1,5-7H2,(H,21,22)
InChIKeyCFQPOEFLNAKTGF-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.45
Rot. Bonds6

About 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid

1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid (PubChem CID 69382888) has the molecular formula C15H14F3NO5 and a molecular weight of 345.27 g/mol. Its IUPAC name is 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
PubChem CID69382888
Molecular FormulaC15H14F3NO5
Molecular Weight345.27 g/mol
Exact Mass345.08
IUPAC Name1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
SMILESC=CCOc1ccc(C(=O)N2CCC2C(=O)O)cc1OC(F)(F)F
InChIInChI=1S/C15H14F3NO5/c1-2-7-23-11-4-3-9(8-12(11)24-15(16,17)18)13(20)19-6-5-10(19)14(21)22/h2-4,8,10H,1,5-7H2,(H,21,22)
InChIKeyCFQPOEFLNAKTGF-UHFFFAOYSA-N
XLogP2.45
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-hydroxy-1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85146678
(2R)-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid
CID 69383411
N-hydroxy-1-[4-methoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 85079953
1-[4-ethyl-3-(trifluoromethoxy)benzoyl]-N-hydroxyazetidine-2-carboxamide
CID 85087240
(2R)-N-hydroxy-1-[4-methylsulfanyl-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxamide
CID 10066445
1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 43355997
(2R)-1-(2-prop-2-enoxybenzoyl)piperidine-2-carboxylic acid
CID 79035089
(2R)-1-[3-(trifluoromethoxy)benzoyl]piperidine-2-carboxylic acid
CID 120537427
4-prop-2-enoxy-3-(trifluoromethoxy)aniline
CID 68685743
1-(3,4-difluorobenzoyl)pyrrolidine-2-carboxylic acid
CID 13016794
(2R)-1-[3,4-dimethoxy-5-(3-prop-2-enoxypropyl)benzoyl]azetidine-2-carboxylic acid
CID 90842093
(2R)-1-[4-(2,2,2-trifluoroethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119371054

Frequently Asked Questions

What is the IUPAC name of 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The IUPAC name of 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid (CID 69382888) is 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid.
What is the SMILES notation for 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The canonical SMILES for 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid is C=CCOc1ccc(C(=O)N2CCC2C(=O)O)cc1OC(F)(F)F.
What is the InChIKey of 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
The InChIKey is CFQPOEFLNAKTGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F3NO5/c1-2-7-23-11-4-3-9(8-12(11)24-15(16,17)18)13(20)19-6-5-10(19)14(21)22/h2-4,8,10H,1,5-7H2,(H,21,22).
What are the key properties of 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid?
1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid has a molecular weight of 345.27 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-prop-2-enoxy-3-(trifluoromethoxy)benzoyl]azetidine-2-carboxylic acid is sourced from PubChem (CID 69382888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).