2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate

C8H12F3NO4 — CID 160756036

IUPAC2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)CC1CNC1
InChIInChI=1S/C5H9NO2.C3H3F3O2/c7-5(8)1-4-2-6-3-4;1-8-2(7)3(4,5)6/h4,6H,1-3H2,(H,7,8);1H3
InChIKeyRXLGGPZEOUAAJH-UHFFFAOYSA-N
MW243.18 g/mol
LogP0.40
Rot. Bonds2

About 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate

2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate (PubChem CID 160756036) has the molecular formula C8H12F3NO4 and a molecular weight of 243.18 g/mol. Its IUPAC name is 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
PubChem CID160756036
Molecular FormulaC8H12F3NO4
Molecular Weight243.18 g/mol
Exact Mass243.07
IUPAC Name2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
SMILESCOC(=O)C(F)(F)F.O=C(O)CC1CNC1
InChIInChI=1S/C5H9NO2.C3H3F3O2/c7-5(8)1-4-2-6-3-4;1-8-2(7)3(4,5)6/h4,6H,1-3H2,(H,7,8);1H3
InChIKeyRXLGGPZEOUAAJH-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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Related Compounds

Methyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 66521690
2-(Azetidin-3-yl)acetic acid; trifluoroacetic acid
CID 67112606
Ethyl 2-(azetidin-3-yl)acetate; trifluoroacetic acid
CID 137701491
2-(Azetidin-3-yl)propanoic acid; trifluoroacetic acid
CID 75478612
2-(Azetidin-3-yl)-2-fluoroacetic acid hydrochloride
CID 134163173
[2-(Azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
CID 87273895
Methyl 2-(azetidin-3-yl)-2-methylpropanoate;2,2,2-trifluoroacetic acid
CID 135382431
4-(2,2-Difluoropropylamino)-3-methylbutanoic acid
CID 144847250
2-(1-Methylazetidin-3-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 155163074
2-Methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 80540388
3-Methyl-4-(2,2,2-trifluoroethoxycarbonylamino)butanoic acid
CID 81066777
2-(Azetidin-3-yl)-2-fluoroacetic acid
CID 105427707

Frequently Asked Questions

What is the IUPAC name of 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The IUPAC name of 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate (CID 160756036) is 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate.
What is the SMILES notation for 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The canonical SMILES for 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate is COC(=O)C(F)(F)F.O=C(O)CC1CNC1.
What is the InChIKey of 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
The InChIKey is RXLGGPZEOUAAJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2.C3H3F3O2/c7-5(8)1-4-2-6-3-4;1-8-2(7)3(4,5)6/h4,6H,1-3H2,(H,7,8);1H3.
What are the key properties of 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate?
2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate 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 2-(azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate is sourced from PubChem (CID 160756036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).