[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate

C37H33F3N2O8 — CID 10628411

IUPAC[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H32N2O6.C2HF3O2/c36-21-25-14-16-27(17-15-25)23-43-35(41)32-30(19-24-8-3-1-4-9-24)33(39)37(32)31(38)20-28-12-7-13-29(18-28)34(40)42-22-26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-18,30,32H,19-23,36H2;(H,6,7)/t30-,32-;/m0./s1
InChIKeyZDFHJFSDTODJEA-YSUZTSSVSA-N
MW690.67 g/mol
LogP2.97
Rot. Bonds11

About [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate

[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate (PubChem CID 10628411) has the molecular formula C37H33F3N2O8 and a molecular weight of 690.67 g/mol. Its IUPAC name is [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate
PubChem CID10628411
Molecular FormulaC37H33F3N2O8
Molecular Weight690.67 g/mol
Exact Mass690.22
IUPAC Name[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+]Cc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1
InChIInChI=1S/C35H32N2O6.C2HF3O2/c36-21-25-14-16-27(17-15-25)23-43-35(41)32-30(19-24-8-3-1-4-9-24)33(39)37(32)31(38)20-28-12-7-13-29(18-28)34(40)42-22-26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-18,30,32H,19-23,36H2;(H,6,7)/t30-,32-;/m0./s1
InChIKeyZDFHJFSDTODJEA-YSUZTSSVSA-N
XLogP2.97
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500690.67
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate with MolForge

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Related Compounds

4-[[(2R,3R)-3-[(4-hydroxyphenyl)methyl]-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]benzoic acid
CID 101110675
[(2R,3R)-1-benzoyl-3-benzyl-4-oxoazetidin-2-yl]methyl benzoate
CID 101110669
benzyl 3-hydroxybenzoate
CID 11736317
[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate
CID 10830525
benzyl benzoate
CID 2345
benzyl 3-tert-butylbenzoate
CID 59132221
[2-[[2-[(2-azaniumylacetyl)oxymethyl]phenyl]methoxy]-2-oxoethyl]azanium;bis(2,2,2-trifluoroacetate)
CID 11016308
4-[[3-[[2-(hydroxymethyl)benzoyl]oxymethyl]benzoyl]oxymethyl]benzoic acid
CID 91368628
benzyl 3-(3-methoxy-3-oxopropyl)benzoate
CID 155731050
benzyl 6-benzyl-7-oxo-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70516157
benzyl 3-aminobenzoate;methanol
CID 142867139
benzyl (2S,3R)-3-[2-(4-methylphenyl)ethyl]-4-oxo-1-[(3S)-3-phenylbutanoyl]azetidine-2-carboxylate
CID 157265009

Frequently Asked Questions

What is the IUPAC name of [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The IUPAC name of [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate (CID 10628411) is [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The canonical SMILES for [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+]Cc1ccc(COC(=O)[C@@H]2[C@H](Cc3ccccc3)C(=O)N2C(=O)Cc2cccc(C(=O)OCc3ccccc3)c2)cc1.
What is the InChIKey of [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate?
The InChIKey is ZDFHJFSDTODJEA-YSUZTSSVSA-N. The full InChI is InChI=1S/C35H32N2O6.C2HF3O2/c36-21-25-14-16-27(17-15-25)23-43-35(41)32-30(19-24-8-3-1-4-9-24)33(39)37(32)31(38)20-28-12-7-13-29(18-28)34(40)42-22-26-10-5-2-6-11-26;3-2(4,5)1(6)7/h1-18,30,32H,19-23,36H2;(H,6,7)/t30-,32-;/m0./s1.
What are the key properties of [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate?
[4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate has a molecular weight of 690.67 g/mol, XLogP of 2.97, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S,3S)-3-benzyl-4-oxo-1-[2-(3-phenylmethoxycarbonylphenyl)acetyl]azetidine-2-carbonyl]oxymethyl]phenyl]methylazanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10628411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).