1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid

C10H13F3N2O4 — CID 132594108

IUPAC1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C10H13F3N2O4/c1-2-3-19-8(18)15-5-9(6-15,7(16)17)14-4-10(11,12)13/h2,14H,1,3-6H2,(H,16,17)
InChIKeyQFCKVZGBXOSTNQ-UHFFFAOYSA-N
MW282.22 g/mol
LogP0.60
Rot. Bonds5

About 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid

1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid (PubChem CID 132594108) has the molecular formula C10H13F3N2O4 and a molecular weight of 282.22 g/mol. Its IUPAC name is 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
PubChem CID132594108
Molecular FormulaC10H13F3N2O4
Molecular Weight282.22 g/mol
Exact Mass282.08
IUPAC Name1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid
SMILESC=CCOC(=O)N1CC(NCC(F)(F)F)(C(=O)O)C1
InChIInChI=1S/C10H13F3N2O4/c1-2-3-19-8(18)15-5-9(6-15,7(16)17)14-4-10(11,12)13/h2,14H,1,3-6H2,(H,16,17)
InChIKeyQFCKVZGBXOSTNQ-UHFFFAOYSA-N
XLogP0.60
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.22
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-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 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The IUPAC name of 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid (CID 132594108) is 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid.
What is the SMILES notation for 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The canonical SMILES for 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid is C=CCOC(=O)N1CC(NCC(F)(F)F)(C(=O)O)C1.
What is the InChIKey of 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
The InChIKey is QFCKVZGBXOSTNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O4/c1-2-3-19-8(18)15-5-9(6-15,7(16)17)14-4-10(11,12)13/h2,14H,1,3-6H2,(H,16,17).
What are the key properties of 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid?
1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid has a molecular weight of 282.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-prop-2-enoxycarbonyl-3-(2,2,2-trifluoroethylamino)azetidine-3-carboxylic acid is sourced from PubChem (CID 132594108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).