methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate

C10H12F3NO5 — CID 11055148

IUPACmethyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@]12CC[C@@H](CC1=O)[NH2+]2.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11NO3.C2HF3O2/c1-12-7(11)8-3-2-5(9-8)4-6(8)10;3-2(4,5)1(6)7/h5,9H,2-4H2,1H3;(H,6,7)/t5-,8+;/m0./s1
InChIKeyCKJFEPKHODMZCN-ZZLSTCIUSA-N
MW283.20 g/mol
LogP-2.10
Rot. Bonds1

About methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate

methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate (PubChem CID 11055148) has the molecular formula C10H12F3NO5 and a molecular weight of 283.20 g/mol. Its IUPAC name is methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate.

Molecular Properties

Compound Namemethyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate
PubChem CID11055148
Molecular FormulaC10H12F3NO5
Molecular Weight283.20 g/mol
Exact Mass283.07
IUPAC Namemethyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate
SMILESCOC(=O)[C@@]12CC[C@@H](CC1=O)[NH2+]2.O=C([O-])C(F)(F)F
InChIInChI=1S/C8H11NO3.C2HF3O2/c1-12-7(11)8-3-2-5(9-8)4-6(8)10;3-2(4,5)1(6)7/h5,9H,2-4H2,1H3;(H,6,7)/t5-,8+;/m0./s1
InChIKeyCKJFEPKHODMZCN-ZZLSTCIUSA-N
XLogP-2.10
TPSA100.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 5-2.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate?
The IUPAC name of methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate (CID 11055148) is methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate.
What is the SMILES notation for methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate?
The canonical SMILES for methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate is COC(=O)[C@@]12CC[C@@H](CC1=O)[NH2+]2.O=C([O-])C(F)(F)F.
What is the InChIKey of methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate?
The InChIKey is CKJFEPKHODMZCN-ZZLSTCIUSA-N. The full InChI is InChI=1S/C8H11NO3.C2HF3O2/c1-12-7(11)8-3-2-5(9-8)4-6(8)10;3-2(4,5)1(6)7/h5,9H,2-4H2,1H3;(H,6,7)/t5-,8+;/m0./s1.
What are the key properties of methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate?
methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate has a molecular weight of 283.20 g/mol, XLogP of -2.10, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,4S)-2-oxo-7-azoniabicyclo[2.2.1]heptane-1-carboxylate;2,2,2-trifluoroacetate is sourced from PubChem (CID 11055148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).