(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C12H14F3NO3S — CID 106426727

IUPAC(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20-4-3-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m0/s1
InChIKeyNJJLHSZHGYYBRC-ABIFROTESA-N
MW309.31 g/mol
LogP1.88
Rot. Bonds5

About (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 106426727) has the molecular formula C12H14F3NO3S and a molecular weight of 309.31 g/mol. Its IUPAC name is (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID106426727
Molecular FormulaC12H14F3NO3S
Molecular Weight309.31 g/mol
Exact Mass309.06
IUPAC Name(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESO=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSC(F)(F)F
InChIInChI=1S/C12H14F3NO3S/c13-12(14,15)20-4-3-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m0/s1
InChIKeyNJJLHSZHGYYBRC-ABIFROTESA-N
XLogP1.88
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(Butylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 3262185
3-Isobutylcarbamoyl-bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 652879
3-{[(2-Ethylhexyl)amino]carbonyl}bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 2932464
Bicyclo(2.2.1)hept-5-ene-2-carboxylic acid, 3-(((2-oxotetrahydro-3-thienyl)amino)carbonyl)-
CID 3064726
(2S,3R)-3-[(2-fluorocyclohexyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 140640630
3-[(Allylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 300675
3-[(Heptylamino)carbonyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 4380113
3-(2,2,2-Trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 43529731
3-(3,3,3-Trifluoropropylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 55175137
3-[Methyl(2,2,2-trifluoroethyl)carbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 60890790
3-(4,4,4-Trifluorobutan-2-ylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 104858982
(2R,3S)-3-(2,2,2-trifluoroethylcarbamoyl)bicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 105632689

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 106426727) is (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is O=C(O)[C@@H]1C2C=CC(C2)[C@@H]1C(=O)NCCSC(F)(F)F.
What is the InChIKey of (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is NJJLHSZHGYYBRC-ABIFROTESA-N. The full InChI is InChI=1S/C12H14F3NO3S/c13-12(14,15)20-4-3-16-10(17)8-6-1-2-7(5-6)9(8)11(18)19/h1-2,6-9H,3-5H2,(H,16,17)(H,18,19)/t6?,7?,8-,9+/m0/s1.
What are the key properties of (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 309.31 g/mol, XLogP of 1.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]bicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 106426727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).