methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid

C9H14F3NO5 — CID 66742601

IUPACmethyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](C)OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-5(7(9)10-2)11-6-3-8-4-6;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-;/m1./s1
InChIKeyKLTGTXIIDACIHH-NUBCRITNSA-N
MW273.21 g/mol
LogP0.17
Rot. Bonds3

About methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid

methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid (PubChem CID 66742601) has the molecular formula C9H14F3NO5 and a molecular weight of 273.21 g/mol. Its IUPAC name is methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid
PubChem CID66742601
Molecular FormulaC9H14F3NO5
Molecular Weight273.21 g/mol
Exact Mass273.08
IUPAC Namemethyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)[C@@H](C)OC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C7H13NO3.C2HF3O2/c1-5(7(9)10-2)11-6-3-8-4-6;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-;/m1./s1
InChIKeyKLTGTXIIDACIHH-NUBCRITNSA-N
XLogP0.17
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.21
LogP ≤ 50.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(azetidin-3-yloxy)-N-methylacetamide; trifluoroacetic acid
CID 126573243
2-(Azetidin-3-yloxy)acetamide; trifluoroacetic acid
CID 132344518
3-(Oxetan-3-yloxy)azetidine; trifluoroacetic acid
CID 165979060
3-Azetidinol, 3-acetate, 2,2,2-trifluoroacetate (1:1)
CID 66685764
3-[2-[2-[2-(2-Methoxyethoxy)ethoxy]ethoxy]ethoxy]azetidine;2,2,2-trifluoroacetic acid
CID 130449399
Bis(2,2,2-trifluoroacetic acid);3-(2,2,2-trifluoroethoxy)azetidine
CID 146272786
3-Propan-2-yloxyazetidine;2,2,2-trifluoroacetic acid
CID 146273062
2,2,2-Trifluoroacetic acid;3-(1,1,1-trifluoropropan-2-yloxy)azetidine
CID 146273113
Ethyl 2-(azetidin-3-yloxy)acetate;2,2,2-trifluoroacetic acid
CID 169711815
3-(2,2,2-Trifluoroethoxy)azetidine oxalate
CID 101950446
Ethyl 2-[2-[(3,3,3-trifluoro-2-hydroxypropyl)amino]ethoxy]acetate
CID 105647945
Ethyl 2-[2-[(3,3-difluoro-2-hydroxypropyl)amino]ethoxy]acetate
CID 105648046

Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid (CID 66742601) is methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid is COC(=O)[C@@H](C)OC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KLTGTXIIDACIHH-NUBCRITNSA-N. The full InChI is InChI=1S/C7H13NO3.C2HF3O2/c1-5(7(9)10-2)11-6-3-8-4-6;3-2(4,5)1(6)7/h5-6,8H,3-4H2,1-2H3;(H,6,7)/t5-;/m1./s1.
What are the key properties of methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid?
methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid has a molecular weight of 273.21 g/mol, XLogP of 0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(azetidin-3-yloxy)propanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66742601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).