(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid

C11H15F3N2O3 — CID 67264546

IUPAC(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1[C@@H](N)[C@@H]2C=C[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O.C2HF3O2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10;3-2(4,5)1(6)7/h2-3,5-8H,4,10H2,1H3,(H,11,12);(H,6,7)/t5-,6+,7+,8-;/m0./s1
InChIKeyVYLYCWYDXQEUCL-SZPCUAKFSA-N
MW280.25 g/mol
LogP0.52
Rot. Bonds1

About (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid

(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67264546) has the molecular formula C11H15F3N2O3 and a molecular weight of 280.25 g/mol. Its IUPAC name is (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67264546
Molecular FormulaC11H15F3N2O3
Molecular Weight280.25 g/mol
Exact Mass280.10
IUPAC Name(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1[C@@H](N)[C@@H]2C=C[C@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C9H14N2O.C2HF3O2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10;3-2(4,5)1(6)7/h2-3,5-8H,4,10H2,1H3,(H,11,12);(H,6,7)/t5-,6+,7+,8-;/m0./s1
InChIKeyVYLYCWYDXQEUCL-SZPCUAKFSA-N
XLogP0.52
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.25
LogP ≤ 50.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67264546) is (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1[C@@H](N)[C@@H]2C=C[C@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VYLYCWYDXQEUCL-SZPCUAKFSA-N. The full InChI is InChI=1S/C9H14N2O.C2HF3O2/c1-11-9(12)7-5-2-3-6(4-5)8(7)10;3-2(4,5)1(6)7/h2-3,5-8H,4,10H2,1H3,(H,11,12);(H,6,7)/t5-,6+,7+,8-;/m0./s1.
What are the key properties of (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
(1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 280.25 g/mol, XLogP of 0.52, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4S)-3-amino-N-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67264546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).