benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid

C15H17F3N2O6 — CID 131716455

IUPACbenzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](N)C(=O)N1OCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O4.C2HF3O2/c1-9-12(14)13(17)15(9)19-8-11(16)18-7-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,12H,7-8,14H2,1H3;(H,6,7)/t9-,12-;/m0./s1
InChIKeyWQSBSURKRNUXRF-CSDGMEMJSA-N
MW378.30 g/mol
LogP0.85
Rot. Bonds5

About benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid

benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid (PubChem CID 131716455) has the molecular formula C15H17F3N2O6 and a molecular weight of 378.30 g/mol. Its IUPAC name is benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Namebenzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid
PubChem CID131716455
Molecular FormulaC15H17F3N2O6
Molecular Weight378.30 g/mol
Exact Mass378.10
IUPAC Namebenzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid
SMILESC[C@H]1[C@H](N)C(=O)N1OCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C13H16N2O4.C2HF3O2/c1-9-12(14)13(17)15(9)19-8-11(16)18-7-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,12H,7-8,14H2,1H3;(H,6,7)/t9-,12-;/m0./s1
InChIKeyWQSBSURKRNUXRF-CSDGMEMJSA-N
XLogP0.85
TPSA119.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 50.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The IUPAC name of benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid (CID 131716455) is benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The canonical SMILES for benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid is C[C@H]1[C@H](N)C(=O)N1OCC(=O)OCc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid?
The InChIKey is WQSBSURKRNUXRF-CSDGMEMJSA-N. The full InChI is InChI=1S/C13H16N2O4.C2HF3O2/c1-9-12(14)13(17)15(9)19-8-11(16)18-7-10-5-3-2-4-6-10;3-2(4,5)1(6)7/h2-6,9,12H,7-8,14H2,1H3;(H,6,7)/t9-,12-;/m0./s1.
What are the key properties of benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid?
benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid has a molecular weight of 378.30 g/mol, XLogP of 0.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[(2S,3S)-3-amino-2-methyl-4-oxoazetidin-1-yl]oxyacetate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 131716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).