tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate

C11H18F3NO3 — CID 178126879

IUPACtert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
SMILESC[C@H]1[C@H](OCC(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-7-8(17-6-11(12,13)14)5-15(7)9(16)18-10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyQGKRDZQIXRUHOW-JGVFFNPUSA-N
MW269.26 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate

tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate (PubChem CID 178126879) has the molecular formula C11H18F3NO3 and a molecular weight of 269.26 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
PubChem CID178126879
Molecular FormulaC11H18F3NO3
Molecular Weight269.26 g/mol
Exact Mass269.12
IUPAC Nametert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate
SMILESC[C@H]1[C@H](OCC(F)(F)F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C11H18F3NO3/c1-7-8(17-6-11(12,13)14)5-15(7)9(16)18-10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1
InChIKeyQGKRDZQIXRUHOW-JGVFFNPUSA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2S,3R)-3-ethoxy-2-methylazetidine-1-carboxylate
CID 178127390
tert-butyl N-[(2R)-1-[(2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidin-1-yl]-1-oxopropan-2-yl]carbamate
CID 178126916
tert-butyl 3-bromo-4-(2,2,2-trifluoroethoxy)pyrrolidine-1-carboxylate
CID 114773878
tert-butyl (3R)-2,3-dimethylazetidine-1-carboxylate
CID 174284070
tert-butyl (2S,3R)-3-hydroxy-2-methylazetidine-1-carboxylate
CID 99770590
tert-butyl (2S,3R)-3-(hydroxymethyl)-2-methylazetidine-1-carboxylate
CID 140904862
tert-butyl (2S)-3-amino-2-methylazetidine-1-carboxylate
CID 135397248
(2S,3S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 169449252
ethane;2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]azetidine-3-carboxylic acid
CID 178026408
tert-butyl 3-acetyl-2-methylazetidine-1-carboxylate
CID 122590400
tert-butyl 3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate;3-(2,2,2-trifluoroethoxy)azetidine;hydrochloride
CID 159184301
tert-butyl (2S)-3-methoxy-2-methylpyrrolidine-1-carboxylate
CID 166870611

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate (CID 178126879) is tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate is C[C@H]1[C@H](OCC(F)(F)F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
The InChIKey is QGKRDZQIXRUHOW-JGVFFNPUSA-N. The full InChI is InChI=1S/C11H18F3NO3/c1-7-8(17-6-11(12,13)14)5-15(7)9(16)18-10(2,3)4/h7-8H,5-6H2,1-4H3/t7-,8+/m0/s1.
What are the key properties of tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate?
tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate has a molecular weight of 269.26 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-methyl-3-(2,2,2-trifluoroethoxy)azetidine-1-carboxylate is sourced from PubChem (CID 178126879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).