[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate

C7H8F3NO3 — CID 87273895

IUPAC[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)6(13)14-5(12)1-4-2-11-3-4/h4,11H,1-3H2
InChIKeyNNLJJIUGTDMQQU-UHFFFAOYSA-N
MW211.14 g/mol
LogP0.23
Rot. Bonds2

About [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate

[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate (PubChem CID 87273895) has the molecular formula C7H8F3NO3 and a molecular weight of 211.14 g/mol. Its IUPAC name is [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
PubChem CID87273895
Molecular FormulaC7H8F3NO3
Molecular Weight211.14 g/mol
Exact Mass211.05
IUPAC Name[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate
SMILESO=C(CC1CNC1)OC(=O)C(F)(F)F
InChIInChI=1S/C7H8F3NO3/c8-7(9,10)6(13)14-5(12)1-4-2-11-3-4/h4,11H,1-3H2
InChIKeyNNLJJIUGTDMQQU-UHFFFAOYSA-N
XLogP0.23
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.14
LogP ≤ 50.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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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
Ethyl 2-(azetidin-3-yl)-2-fluoroacetate hydrochloride
CID 119032071
Ethyl 2-(azetidin-3-yl)-2-fluoroacetate
CID 119032072
Tert-butyl 2-(azetidin-3-yl)-2-fluoroacetate
CID 137938000
2-(Azetidin-3-yl)acetic acid;methyl 2,2,2-trifluoroacetate
CID 160756036
(2,2,2-Trifluoroacetyl) 4-(methylamino)butanoate
CID 166692390
2-(Azetidin-3-yl)-2-fluoroacetic acid
CID 105427707
2-(Azetidin-3-yl)-2,2-difluoroacetic acid
CID 105429494
Methyl 2-(3-fluoroazetidin-3-yl)acetate
CID 115011709
Ethyl 2-(3-fluoroazetidin-3-yl)acetate
CID 115012627

Frequently Asked Questions

What is the IUPAC name of [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The IUPAC name of [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate (CID 87273895) is [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate is O=C(CC1CNC1)OC(=O)C(F)(F)F.
What is the InChIKey of [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
The InChIKey is NNLJJIUGTDMQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8F3NO3/c8-7(9,10)6(13)14-5(12)1-4-2-11-3-4/h4,11H,1-3H2.
What are the key properties of [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate?
[2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate has a molecular weight of 211.14 g/mol, XLogP of 0.23, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(azetidin-3-yl)acetyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87273895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).