1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

C11H15F3N2O3 — CID 163522682

IUPAC1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1C[C@H](N)C2(CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O.C2HF3O2/c1-2-8(12)11-5-7(10)9(6-11)3-4-9;3-2(4,5)1(6)7/h2,7H,1,3-6,10H2;(H,6,7)/t7-;/m0./s1
InChIKeyQGAWBPXVLZTBOF-FJXQXJEOSA-N
MW280.25 g/mol
LogP0.76
Rot. Bonds1

About 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid

1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (PubChem CID 163522682) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
PubChem CID163522682
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid
SMILESC=CC(=O)N1C[C@H](N)C2(CC2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O.C2HF3O2/c1-2-8(12)11-5-7(10)9(6-11)3-4-9;3-2(4,5)1(6)7/h2,7H,1,3-6,10H2;(H,6,7)/t7-;/m0./s1
InChIKeyQGAWBPXVLZTBOF-FJXQXJEOSA-N
XLogP0.76
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid (CID 163522682) is 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is C=CC(=O)N1C[C@H](N)C2(CC2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is QGAWBPXVLZTBOF-FJXQXJEOSA-N. The full InChI is InChI=1S/C9H14N2O.C2HF3O2/c1-2-8(12)11-5-7(10)9(6-11)3-4-9;3-2(4,5)1(6)7/h2,7H,1,3-6,10H2;(H,6,7)/t7-;/m0./s1.
What are the key properties of 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid?
1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 280.25 g/mol, XLogP of 0.76, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(7R)-7-amino-5-azaspiro[2.4]heptan-5-yl]prop-2-en-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 163522682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).