benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate

C12H12F3NO5S — CID 131847470

IUPACbenzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(18,19)21-10-6-16(7-10)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyADVNQADTXBHNHN-UHFFFAOYSA-N
MW339.29 g/mol
LogP1.87
Rot. Bonds4

About benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate

benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate (PubChem CID 131847470) has the molecular formula C12H12F3NO5S and a molecular weight of 339.29 g/mol. Its IUPAC name is benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
PubChem CID131847470
Molecular FormulaC12H12F3NO5S
Molecular Weight339.29 g/mol
Exact Mass339.04
IUPAC Namebenzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(OS(=O)(=O)C(F)(F)F)C1
InChIInChI=1S/C12H12F3NO5S/c13-12(14,15)22(18,19)21-10-6-16(7-10)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2
InChIKeyADVNQADTXBHNHN-UHFFFAOYSA-N
XLogP1.87
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.29
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-phenylmethoxyazetidine-1-carboxylate;ethane
CID 143474656
1-O-benzyl 3-O-methyl 4-(trifluoromethylsulfonyloxy)piperidine-1,3-dicarboxylate
CID 86620197
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
1-O-benzyl 2-O-tert-butyl (2R,4S)-4-(trifluoromethylsulfonyloxy)pyrrolidine-1,2-dicarboxylate
CID 10456570
(3R,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 25418029
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl 3-(methylamino)azetidine-1-carboxylate
CID 91800975

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate (CID 131847470) is benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(OS(=O)(=O)C(F)(F)F)C1.
What is the InChIKey of benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate?
The InChIKey is ADVNQADTXBHNHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO5S/c13-12(14,15)22(18,19)21-10-6-16(7-10)11(17)20-8-9-4-2-1-3-5-9/h1-5,10H,6-8H2.
What are the key properties of benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate?
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate has a molecular weight of 339.29 g/mol, XLogP of 1.87, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate is sourced from PubChem (CID 131847470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).