[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate

C13H13F3N2O5 — CID 10830525

IUPAC[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C11H12N2O3.C2HF3O2/c12-9-6-13(10(9)14)11(15)16-7-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9H,6-7,12H2;(H,6,7)/t9-;/m0./s1
InChIKeyQWRNPZFEDALIPO-FVGYRXGTSA-N
MW334.25 g/mol
LogP-0.93
Rot. Bonds2

About [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate

[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate (PubChem CID 10830525) has the molecular formula C13H13F3N2O5 and a molecular weight of 334.25 g/mol. Its IUPAC name is [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate
PubChem CID10830525
Molecular FormulaC13H13F3N2O5
Molecular Weight334.25 g/mol
Exact Mass334.08
IUPAC Name[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate
SMILESO=C([O-])C(F)(F)F.[NH3+][C@H]1CN(C(=O)OCc2ccccc2)C1=O
InChIInChI=1S/C11H12N2O3.C2HF3O2/c12-9-6-13(10(9)14)11(15)16-7-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9H,6-7,12H2;(H,6,7)/t9-;/m0./s1
InChIKeyQWRNPZFEDALIPO-FVGYRXGTSA-N
XLogP-0.93
TPSA114.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.25
LogP ≤ 5-0.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 3-(4-chlorophenyl)-2-oxoazetidine-1-carboxylate
CID 166438404
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
benzyl 3-(trifluoromethylsulfonyloxy)azetidine-1-carboxylate
CID 131847470
3-O-benzyl 8-O-tert-butyl 2-oxo-3,8-diazabicyclo[3.2.1]octane-3,8-dicarboxylate
CID 171506438
benzyl 4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 69063371
benzyl 3-(2,2,2-trifluoro-1-hydroxyethyl)azetidine-1-carboxylate
CID 167732486
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 3,3-difluoro-4-(iodomethyl)-2-oxopyrrolidine-1-carboxylate
CID 71744036
benzyl 2,4-dioxopyrrolidine-1-carboxylate
CID 10847223
(2S,4S)-4-amino-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid;2,2,2-trifluoroacetic acid
CID 146013325
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate (CID 10830525) is [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate is O=C([O-])C(F)(F)F.[NH3+][C@H]1CN(C(=O)OCc2ccccc2)C1=O.
What is the InChIKey of [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate?
The InChIKey is QWRNPZFEDALIPO-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12N2O3.C2HF3O2/c12-9-6-13(10(9)14)11(15)16-7-8-4-2-1-3-5-8;3-2(4,5)1(6)7/h1-5,9H,6-7,12H2;(H,6,7)/t9-;/m0./s1.
What are the key properties of [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate?
[(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate has a molecular weight of 334.25 g/mol, XLogP of -0.93, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-oxo-1-phenylmethoxycarbonylazetidin-3-yl]azanium;2,2,2-trifluoroacetate is sourced from PubChem (CID 10830525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).