tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate

C21H31F2NO3 — CID 69057678

IUPACtert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate
SMILESCCC(C)(CC)C(O)(c1cc(F)cc(F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31F2NO3/c1-7-20(6,8-2)21(26,14-9-16(22)11-17(23)10-14)15-12-24(13-15)18(25)27-19(3,4)5/h9-11,15,26H,7-8,12-13H2,1-6H3
InChIKeyZTZHTRCYHWXGNI-UHFFFAOYSA-N
MW383.48 g/mol
LogP4.85
Rot. Bonds5

About tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate

tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate (PubChem CID 69057678) has the molecular formula C21H31F2NO3 and a molecular weight of 383.48 g/mol. Its IUPAC name is tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate
PubChem CID69057678
Molecular FormulaC21H31F2NO3
Molecular Weight383.48 g/mol
Exact Mass383.23
IUPAC Nametert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate
SMILESCCC(C)(CC)C(O)(c1cc(F)cc(F)c1)C1CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H31F2NO3/c1-7-20(6,8-2)21(26,14-9-16(22)11-17(23)10-14)15-12-24(13-15)18(25)27-19(3,4)5/h9-11,15,26H,7-8,12-13H2,1-6H3
InChIKeyZTZHTRCYHWXGNI-UHFFFAOYSA-N
XLogP4.85
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.48
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R,4S)-4-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 118704959
tert-butyl 7-(3,5-difluorophenyl)-3-azabicyclo[3.3.1]non-6-ene-3-carboxylate
CID 86623932
tert-butyl 3-amino-4-[3-fluoro-5-(trifluoromethyl)phenyl]pyrrolidine-1-carboxylate
CID 66714907
tert-butyl (3R,4R)-3,4-dihydroxypyrrolidine-1-carboxylate
CID 54062816
tert-butyl 4-(3,5-difluorophenyl)-3-hydroxypiperidine-1-carboxylate
CID 54596029
tert-butyl (3S,4S)-3-ethyl-4-hydroxypyrrolidine-1-carboxylate
CID 59842033
tert-butyl (1R,5S)-6-ethyl-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 164877871
tert-butyl 3-[fluoro-(2,3,5-trifluorophenyl)methyl]azetidine-1-carboxylate
CID 122704823
tert-butyl 3-[[2-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]acetyl]amino]azetidine-1-carboxylate
CID 59361584
tert-butyl 3-fluoroazetidine-1-carboxylate
CID 58394681
tert-butyl (1R,5S)-7-ethyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 97178628
tert-butyl 3-(4-bromo-2,6-difluorophenoxy)azetidine-1-carboxylate;ethane
CID 142405797

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate (CID 69057678) is tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate is CCC(C)(CC)C(O)(c1cc(F)cc(F)c1)C1CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate?
The InChIKey is ZTZHTRCYHWXGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F2NO3/c1-7-20(6,8-2)21(26,14-9-16(22)11-17(23)10-14)15-12-24(13-15)18(25)27-19(3,4)5/h9-11,15,26H,7-8,12-13H2,1-6H3.
What are the key properties of tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate?
tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate has a molecular weight of 383.48 g/mol, XLogP of 4.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(3,5-difluorophenyl)-2-ethyl-1-hydroxy-2-methylbutyl]azetidine-1-carboxylate is sourced from PubChem (CID 69057678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).