methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid

C10H16F3NO4 — CID 135382431

IUPACmethyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO2.C2HF3O2/c1-8(2,7(10)11-3)6-4-9-5-6;3-2(4,5)1(6)7/h6,9H,4-5H2,1-3H3;(H,6,7)
InChIKeyKYYQRGBZUZXQCL-UHFFFAOYSA-N
MW271.23 g/mol
LogP1.04
Rot. Bonds2

About methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid

methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid (PubChem CID 135382431) has the molecular formula C10H16F3NO4 and a molecular weight of 271.23 g/mol. Its IUPAC name is methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
PubChem CID135382431
Molecular FormulaC10H16F3NO4
Molecular Weight271.23 g/mol
Exact Mass271.10
IUPAC Namemethyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)C(C)(C)C1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C8H15NO2.C2HF3O2/c1-8(2,7(10)11-3)6-4-9-5-6;3-2(4,5)1(6)7/h6,9H,4-5H2,1-3H3;(H,6,7)
InChIKeyKYYQRGBZUZXQCL-UHFFFAOYSA-N
XLogP1.04
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Methyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 66521690
Ethyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 137701491
2-(Azetidin-3-yl)propanoic acid; trifluoroacetic acid
CID 75478612
2-(Azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
CID 160756036
2-(Azetidin-3-yl)-2-methylpropanoic acid; trifluoroacetic acid
CID 135392488
Ethyl 2-(azetidin-3-yl)propanoate; trifluoroacetic acid
CID 137838480
Methyl 3-ethylazetidine-3-carboxylate;2,2,2-trifluoroacetic acid
CID 164886552
Methyl 2-(3-methylazetidin-3-yl)acetate; trifluoroacetic acid
CID 165690403
Methyl 2-(3-cyanoazetidin-3-yl)acetate, trifluoroacetic acid
CID 165948310
Methyl 2-(azetidin-3-yl)-2-methylpropanoate
CID 84080432
Methyl 2-(azetidin-3-yl)-2-methylpropanoate hydrochloride
CID 117771196
2-(Azetidin-3-yl)-2-methylpropanoic acid;ethane
CID 145675305

Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid (CID 135382431) is methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid is COC(=O)C(C)(C)C1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid?
The InChIKey is KYYQRGBZUZXQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C2HF3O2/c1-8(2,7(10)11-3)6-4-9-5-6;3-2(4,5)1(6)7/h6,9H,4-5H2,1-3H3;(H,6,7).
What are the key properties of methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid?
methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid has a molecular weight of 271.23 g/mol, XLogP of 1.04, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135382431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).