1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate

C12H18F3NO4 — CID 178013700

IUPAC1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18F3NO4/c1-5-19-8(17)11(12(13,14)15)6-16(7-11)9(18)20-10(2,3)4/h5-7H2,1-4H3
InChIKeyPUOHPPAZOJPKSY-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.35
Rot. Bonds2

About 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate (PubChem CID 178013700) has the molecular formula C12H18F3NO4 and a molecular weight of 297.27 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate
PubChem CID178013700
Molecular FormulaC12H18F3NO4
Molecular Weight297.27 g/mol
Exact Mass297.12
IUPAC Name1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate
SMILESCCOC(=O)C1(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C12H18F3NO4/c1-5-19-8(17)11(12(13,14)15)6-16(7-11)9(18)20-10(2,3)4/h5-7H2,1-4H3
InChIKeyPUOHPPAZOJPKSY-UHFFFAOYSA-N
XLogP2.35
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate with MolForge

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

Launch Full Analysis

Related Compounds

1-tert-Butyl 3,3-diethyl azetidine-1,3,3-tricarboxylate
CID 57415897
1-[(tert-Butoxy)carbonyl]-3-(fluoromethyl)azetidine-3-carboxylic acid
CID 58438919
1-[(Tert-butoxy)carbonyl]-3-(difluoromethyl)azetidine-3-carboxylic acid
CID 105509226
1-tert-Butyl 3-ethyl azetidine-1,3-dicarboxylate
CID 53485131
1-O-(1-fluorobutyl) 3-O-methyl azetidine-1,3-dicarboxylate
CID 69368885
Methyl 1-boc-3-fluoroazetidine-3-carboxylate
CID 71510412
Tert-butyl 3-(3,3,3-trifluoropropoxymethyl)azetidine-1-carboxylate
CID 118481528
1-Tert-butyl 3-methyl 3-(fluoromethyl)azetidine-1,3-dicarboxylate
CID 135392979
3-(2,2-Dimethylpropoxycarbonyl)-3-fluoroazetidine-1-carboxylic acid
CID 138689957
1-O-tert-butyl 3-O-(fluoromethyl) 3-methylazetidine-1,3-dicarboxylate
CID 175394169
Tert-butyl 3-(difluoromethoxymethyl)-3-fluoroazetidine-1-carboxylate
CID 177157691
Tert-butyl 3-formyl-3-(trifluoromethyl)azetidine-1-carboxylate
CID 178013669

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate (CID 178013700) is 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate is CCOC(=O)C1(C(F)(F)F)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate?
The InChIKey is PUOHPPAZOJPKSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3NO4/c1-5-19-8(17)11(12(13,14)15)6-16(7-11)9(18)20-10(2,3)4/h5-7H2,1-4H3.
What are the key properties of 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate has a molecular weight of 297.27 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-ethyl 3-(trifluoromethyl)azetidine-1,3-dicarboxylate is sourced from PubChem (CID 178013700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).