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

C8H12F3NO4 — CID 66521690

IUPACmethyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)2-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
InChIKeyIIHOAEAWZALALH-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.40
Rot. Bonds2

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

methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid (PubChem CID 66521690) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namemethyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid
PubChem CID66521690
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Namemethyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid
SMILESCOC(=O)CC1CNC1.O=C(O)C(F)(F)F
InChIInChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)2-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7)
InChIKeyIIHOAEAWZALALH-UHFFFAOYSA-N
XLogP0.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.18
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The IUPAC name of methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid (CID 66521690) is methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid is COC(=O)CC1CNC1.O=C(O)C(F)(F)F.
What is the InChIKey of methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid?
The InChIKey is IIHOAEAWZALALH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2.C2HF3O2/c1-9-6(8)2-5-3-7-4-5;3-2(4,5)1(6)7/h5,7H,2-4H2,1H3;(H,6,7).
What are the key properties of methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid?
methyl 2-(azetidin-3-yl)acetate;2,2,2-trifluoroacetic acid has a molecular weight of 243.18 g/mol, XLogP of 0.40, 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)acetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66521690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).