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

C10H13F3N2O3 — CID 67264207

IUPAC(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O.C2HF3O2/c9-7-5-2-1-4(3-5)6(7)8(10)11;3-2(4,5)1(6)7/h1-2,4-7H,3,9H2,(H2,10,11);(H,6,7)/t4-,5+,6+,7-;/m1./s1
InChIKeyQANVYSHUVXJDFF-BZUDZRPRSA-N
MW266.22 g/mol
LogP0.25
Rot. Bonds1

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

(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67264207) has the molecular formula C10H13F3N2O3 and a molecular weight of 266.22 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67264207
Molecular FormulaC10H13F3N2O3
Molecular Weight266.22 g/mol
Exact Mass266.09
IUPAC Name(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)[C@@H]1[C@H](N)[C@H]2C=C[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C8H12N2O.C2HF3O2/c9-7-5-2-1-4(3-5)6(7)8(10)11;3-2(4,5)1(6)7/h1-2,4-7H,3,9H2,(H2,10,11);(H,6,7)/t4-,5+,6+,7-;/m1./s1
InChIKeyQANVYSHUVXJDFF-BZUDZRPRSA-N
XLogP0.25
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.22
LogP ≤ 50.25
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 (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67264207) is (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is NC(=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 (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is QANVYSHUVXJDFF-BZUDZRPRSA-N. The full InChI is InChI=1S/C8H12N2O.C2HF3O2/c9-7-5-2-1-4(3-5)6(7)8(10)11;3-2(4,5)1(6)7/h1-2,4-7H,3,9H2,(H2,10,11);(H,6,7)/t4-,5+,6+,7-;/m1./s1.
What are the key properties of (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid?
(1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 266.22 g/mol, XLogP of 0.25, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67264207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).