1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate

C11H20F3NO3 — CID 66838712

IUPAC1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)OC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H20NO.C2HF3O2/c1-9(2)11-8-10(3)6-4-5-7-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyWXNWKRHGNJVDQI-UHFFFAOYSA-M
MW271.28 g/mol
LogP0.91
Rot. Bonds3

About 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate

1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (PubChem CID 66838712) has the molecular formula C11H20F3NO3 and a molecular weight of 271.28 g/mol. Its IUPAC name is 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.

Molecular Properties

Compound Name1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
PubChem CID66838712
Molecular FormulaC11H20F3NO3
Molecular Weight271.28 g/mol
Exact Mass271.14
IUPAC Name1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate
SMILESCC(C)OC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F
InChIInChI=1S/C9H20NO.C2HF3O2/c1-9(2)11-8-10(3)6-4-5-7-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1
InChIKeyWXNWKRHGNJVDQI-UHFFFAOYSA-M
XLogP0.91
TPSA49.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.28
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The IUPAC name of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate (CID 66838712) is 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate.
What is the SMILES notation for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The canonical SMILES for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is CC(C)OC[N+]1(C)CCCC1.O=C([O-])C(F)(F)F.
What is the InChIKey of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
The InChIKey is WXNWKRHGNJVDQI-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H20NO.C2HF3O2/c1-9(2)11-8-10(3)6-4-5-7-10;3-2(4,5)1(6)7/h9H,4-8H2,1-3H3;(H,6,7)/q+1;/p-1.
What are the key properties of 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate?
1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate has a molecular weight of 271.28 g/mol, XLogP of 0.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(propan-2-yloxymethyl)pyrrolidin-1-ium;2,2,2-trifluoroacetate is sourced from PubChem (CID 66838712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).