(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid

C7H9F3N2O3 — CID 155026820

IUPAC(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-3-4-1-2-12(4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyJMYLPEPIHONYLP-BYPYZUCNSA-N
MW226.15 g/mol
LogP0.42
Rot. Bonds2

About (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid

(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid (PubChem CID 155026820) has the molecular formula C7H9F3N2O3 and a molecular weight of 226.15 g/mol. Its IUPAC name is (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid
PubChem CID155026820
Molecular FormulaC7H9F3N2O3
Molecular Weight226.15 g/mol
Exact Mass226.06
IUPAC Name(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid
SMILESO=C(O)N1CC[C@H]1CNC(=O)C(F)(F)F
InChIInChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-3-4-1-2-12(4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1
InChIKeyJMYLPEPIHONYLP-BYPYZUCNSA-N
XLogP0.42
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.15
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(azetidin-3-yl)pyrrolidin-2-one; tfa salt
CID 86811379
1-(3-Aminoazetidin-1-yl)ethan-1-one; trifluoroacetic acid
CID 137698835
N-(azetidin-3-yl)-2,2,2-trifluoroacetamide; trifluoroacetic acid
CID 138039905
2,2,2-trifluoro-N-methyl-N-(2-methylazetidin-3-yl)acetamide
CID 14852470
3-[N-(methyl)trifluoroacetamido]-2-methylazetidine hydrochloride
CID 20087916
2,2,2-trifluoro-N-(2-methylazetidin-3-yl)acetamide
CID 21112014
N-(1,2-dimethylazetidin-3-yl)-2,2,2-trifluoroacetamide
CID 21651015
(2S,3R)-2,2,2-trifluoro-N-(2-methyl-azetidin-3-yl)-acetamide
CID 58887416
N-(azetidin-3-yl)acetamide trifluoroacetate
CID 67008008
1-[3-(Methylamino)azetidin-1-yl]ethanone;2,2,2-trifluoroacetic acid
CID 68585354
(3S)-3-[(2,2-difluoroacetyl)amino]pyrrolidine-1-carboxylic acid
CID 69072739
Propan-2-yl-[2-[(2,2,2-trifluoroacetyl)amino]ethyl]carbamic acid
CID 87582239

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid?
The IUPAC name of (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid (CID 155026820) is (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid.
What is the SMILES notation for (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid?
The canonical SMILES for (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid is O=C(O)N1CC[C@H]1CNC(=O)C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid?
The InChIKey is JMYLPEPIHONYLP-BYPYZUCNSA-N. The full InChI is InChI=1S/C7H9F3N2O3/c8-7(9,10)5(13)11-3-4-1-2-12(4)6(14)15/h4H,1-3H2,(H,11,13)(H,14,15)/t4-/m0/s1.
What are the key properties of (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid?
(2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid has a molecular weight of 226.15 g/mol, XLogP of 0.42, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2,2,2-trifluoroacetyl)amino]methyl]azetidine-1-carboxylic acid is sourced from PubChem (CID 155026820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).