tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate

C13H23F3N2O4 — CID 126846189

IUPACtert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(CCO)CC(O)C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O4/c1-12(2,3)22-11(21)18-6-9(7-18)17(4-5-19)8-10(20)13(14,15)16/h9-10,19-20H,4-8H2,1-3H3
InChIKeySVNRJLNEFLGRDJ-UHFFFAOYSA-N
MW328.33 g/mol
LogP0.82
Rot. Bonds5

About tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate

tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate (PubChem CID 126846189) has the molecular formula C13H23F3N2O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
PubChem CID126846189
Molecular FormulaC13H23F3N2O4
Molecular Weight328.33 g/mol
Exact Mass328.16
IUPAC Nametert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(CCO)CC(O)C(F)(F)F)C1
InChIInChI=1S/C13H23F3N2O4/c1-12(2,3)22-11(21)18-6-9(7-18)17(4-5-19)8-10(20)13(14,15)16/h9-10,19-20H,4-8H2,1-3H3
InChIKeySVNRJLNEFLGRDJ-UHFFFAOYSA-N
XLogP0.82
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 4-[propyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]piperidine-1-carboxylate
CID 126846194
tert-butyl 3-[ethyl(methyl)amino]azetidine-1-carboxylate
CID 71258498
tert-butyl (3S,4R)-3-(hydroxymethyl)-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 97357366
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl (3R)-3-[methyl(2-methylpropyl)amino]pyrrolidine-1-carboxylate
CID 68999630
tert-butyl (3S,4S)-3,4-bis(hydroxymethyl)pyrrolidine-1-carboxylate
CID 59512458
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl 3-hydroxy-4-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxylate
CID 155160956
tert-butyl 3-[methyl(2-methylsulfonyloxyethyl)amino]azetidine-1-carboxylate
CID 118295970
ditert-butyl 4,9-diazatricyclo[5.3.0.02,6]decane-4,9-dicarboxylate
CID 118111531
tert-butyl (3S,4S)-3,4-dimethylpyrrolidine-1-carboxylate
CID 90195379
tert-butyl (1R,5R)-6-(trifluoromethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 125129236

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate (CID 126846189) is tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(CCO)CC(O)C(F)(F)F)C1.
What is the InChIKey of tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
The InChIKey is SVNRJLNEFLGRDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N2O4/c1-12(2,3)22-11(21)18-6-9(7-18)17(4-5-19)8-10(20)13(14,15)16/h9-10,19-20H,4-8H2,1-3H3.
What are the key properties of tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate?
tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 0.82, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-hydroxyethyl-(3,3,3-trifluoro-2-hydroxypropyl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 126846189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).