(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C10H11F3N2O2 — CID 88564478

IUPAC(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)9(17)15-7-5-2-1-4(3-5)6(7)8(14)16/h1-2,4-7H,3H2,(H2,14,16)(H,15,17)/t4-,5+,6+,7-/m1/s1
InChIKeyWXOJSOGXERTEAK-JRTVQGFMSA-N
MW248.20 g/mol
LogP0.34
Rot. Bonds2

About (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 88564478) has the molecular formula C10H11F3N2O2 and a molecular weight of 248.20 g/mol. Its IUPAC name is (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID88564478
Molecular FormulaC10H11F3N2O2
Molecular Weight248.20 g/mol
Exact Mass248.08
IUPAC Name(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESNC(=O)[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C10H11F3N2O2/c11-10(12,13)9(17)15-7-5-2-1-4(3-5)6(7)8(14)16/h1-2,4-7H,3H2,(H2,14,16)(H,15,17)/t4-,5+,6+,7-/m1/s1
InChIKeyWXOJSOGXERTEAK-JRTVQGFMSA-N
XLogP0.34
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 88564478) is (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is NC(=O)[C@@H]1[C@H](NC(=O)C(F)(F)F)[C@H]2C=C[C@@H]1C2.
What is the InChIKey of (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is WXOJSOGXERTEAK-JRTVQGFMSA-N. The full InChI is InChI=1S/C10H11F3N2O2/c11-10(12,13)9(17)15-7-5-2-1-4(3-5)6(7)8(14)16/h1-2,4-7H,3H2,(H2,14,16)(H,15,17)/t4-,5+,6+,7-/m1/s1.
What are the key properties of (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 248.20 g/mol, XLogP of 0.34, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4R)-3-[(2,2,2-trifluoroacetyl)amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 88564478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).