benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate

C13H14F3NO3 — CID 167732486

IUPACbenzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C(O)C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)11(18)10-6-17(7-10)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2
InChIKeyLWXKQMAQIPYDSV-UHFFFAOYSA-N
MW289.25 g/mol
LogP2.18
Rot. Bonds3

About benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate

benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate (PubChem CID 167732486) has the molecular formula C13H14F3NO3 and a molecular weight of 289.25 g/mol. Its IUPAC name is benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
PubChem CID167732486
Molecular FormulaC13H14F3NO3
Molecular Weight289.25 g/mol
Exact Mass289.09
IUPAC Namebenzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
SMILESO=C(OCc1ccccc1)N1CC(C(O)C(F)(F)F)C1
InChIInChI=1S/C13H14F3NO3/c14-13(15,16)11(18)10-6-17(7-10)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2
InChIKeyLWXKQMAQIPYDSV-UHFFFAOYSA-N
XLogP2.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.25
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
benzyl 3-(2,2-difluoro-1-hydroxyethyl)pyrrolidine-1-carboxylate
CID 167720294
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 3-[(1R)-1-[[(S)-tert-butylsulfinyl]amino]ethyl]azetidine-1-carboxylate
CID 156785659
benzyl 3-(aminomethyl)azetidine-1-carboxylate;hydrochloride
CID 44828813
benzyl (3S,4S)-3-amino-4-fluoropyrrolidine-1-carboxylate
CID 71262078
(3R,4S)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 170901087
(3R,4R)-4-(fluoromethyl)-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 67126561
benzyl 3-(bromomethyl)azetidine-1-carboxylate
CID 175662964
benzyl (3S)-3,4-dimethoxypyrrolidine-1-carboxylate
CID 142802088

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate?
The IUPAC name of benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate (CID 167732486) is benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate.
What is the SMILES notation for benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate?
The canonical SMILES for benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate is O=C(OCc1ccccc1)N1CC(C(O)C(F)(F)F)C1.
What is the InChIKey of benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate?
The InChIKey is LWXKQMAQIPYDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F3NO3/c14-13(15,16)11(18)10-6-17(7-10)12(19)20-8-9-4-2-1-3-5-9/h1-5,10-11,18H,6-8H2.
What are the key properties of benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate?
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate has a molecular weight of 289.25 g/mol, XLogP of 2.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate is sourced from PubChem (CID 167732486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).