1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

C9H15F3N2O3 — CID 174891244

IUPAC1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C1CCC(=O)N1N.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O.C2HF3O2/c1-5(2)6-3-4-7(10)9(6)8;3-2(4,5)1(6)7/h5-6H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyGXKYTXJNYAYKBN-UHFFFAOYSA-N
MW256.22 g/mol
LogP1.14
Rot. Bonds1

About 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid

1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 174891244) has the molecular formula C9H15F3N2O3 and a molecular weight of 256.22 g/mol. Its IUPAC name is 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID174891244
Molecular FormulaC9H15F3N2O3
Molecular Weight256.22 g/mol
Exact Mass256.10
IUPAC Name1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCC(C)C1CCC(=O)N1N.O=C(O)C(F)(F)F
InChIInChI=1S/C7H14N2O.C2HF3O2/c1-5(2)6-3-4-7(10)9(6)8;3-2(4,5)1(6)7/h5-6H,3-4,8H2,1-2H3;(H,6,7)
InChIKeyGXKYTXJNYAYKBN-UHFFFAOYSA-N
XLogP1.14
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.22
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid (CID 174891244) is 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is CC(C)C1CCC(=O)N1N.O=C(O)C(F)(F)F.
What is the InChIKey of 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is GXKYTXJNYAYKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O.C2HF3O2/c1-5(2)6-3-4-7(10)9(6)8;3-2(4,5)1(6)7/h5-6H,3-4,8H2,1-2H3;(H,6,7).
What are the key properties of 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid?
1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 256.22 g/mol, XLogP of 1.14, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-5-propan-2-ylpyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174891244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).