3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid

C9H13F3N2O3 — CID 87581833

IUPAC3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid
SMILESCC(C)N(C(=O)C(F)(F)F)C1CN(C(=O)O)C1
InChIInChI=1S/C9H13F3N2O3/c1-5(2)14(7(15)9(10,11)12)6-3-13(4-6)8(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyBQXDSDOLGDYRQD-UHFFFAOYSA-N
MW254.21 g/mol
LogP1.15
Rot. Bonds2

About 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid

3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid (PubChem CID 87581833) has the molecular formula C9H13F3N2O3 and a molecular weight of 254.21 g/mol. Its IUPAC name is 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid
PubChem CID87581833
Molecular FormulaC9H13F3N2O3
Molecular Weight254.21 g/mol
Exact Mass254.09
IUPAC Name3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid
SMILESCC(C)N(C(=O)C(F)(F)F)C1CN(C(=O)O)C1
InChIInChI=1S/C9H13F3N2O3/c1-5(2)14(7(15)9(10,11)12)6-3-13(4-6)8(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)
InChIKeyBQXDSDOLGDYRQD-UHFFFAOYSA-N
XLogP1.15
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.21
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-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 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid?
The IUPAC name of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid (CID 87581833) is 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid.
What is the SMILES notation for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid?
The canonical SMILES for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid is CC(C)N(C(=O)C(F)(F)F)C1CN(C(=O)O)C1.
What is the InChIKey of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid?
The InChIKey is BQXDSDOLGDYRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13F3N2O3/c1-5(2)14(7(15)9(10,11)12)6-3-13(4-6)8(16)17/h5-6H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid?
3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid has a molecular weight of 254.21 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[propan-2-yl-(2,2,2-trifluoroacetyl)amino]azetidine-1-carboxylic acid is sourced from PubChem (CID 87581833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).