3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate

C17H22F3NO4 — CID 10522581

IUPAC3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate
SMILESCCC12C[N+](Cc3ccccc3)(OC)CCC1O2.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H22NO2.C2HF3O2/c1-3-15-12-16(17-2,10-9-14(15)18-15)11-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,14H,3,9-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyAELQKFJGVZVZGW-UHFFFAOYSA-M
MW361.36 g/mol
LogP1.81
Rot. Bonds4

About 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate

3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate (PubChem CID 10522581) has the molecular formula C17H22F3NO4 and a molecular weight of 361.36 g/mol. Its IUPAC name is 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate
PubChem CID10522581
Molecular FormulaC17H22F3NO4
Molecular Weight361.36 g/mol
Exact Mass361.15
IUPAC Name3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate
SMILESCCC12C[N+](Cc3ccccc3)(OC)CCC1O2.O=C([O-])C(F)(F)F
InChIInChI=1S/C15H22NO2.C2HF3O2/c1-3-15-12-16(17-2,10-9-14(15)18-15)11-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,14H,3,9-12H2,1-2H3;(H,6,7)/q+1;/p-1
InChIKeyAELQKFJGVZVZGW-UHFFFAOYSA-M
XLogP1.81
TPSA61.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate?
The IUPAC name of 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate (CID 10522581) is 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate.
What is the SMILES notation for 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate?
The canonical SMILES for 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate is CCC12C[N+](Cc3ccccc3)(OC)CCC1O2.O=C([O-])C(F)(F)F.
What is the InChIKey of 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate?
The InChIKey is AELQKFJGVZVZGW-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H22NO2.C2HF3O2/c1-3-15-12-16(17-2,10-9-14(15)18-15)11-13-7-5-4-6-8-13;3-2(4,5)1(6)7/h4-8,14H,3,9-12H2,1-2H3;(H,6,7)/q+1;/p-1.
What are the key properties of 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate?
3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate has a molecular weight of 361.36 g/mol, XLogP of 1.81, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-ethyl-3-methoxy-7-oxa-3-azoniabicyclo[4.1.0]heptane;2,2,2-trifluoroacetate is sourced from PubChem (CID 10522581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).