(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid

C16H16F3NO5S — CID 134261897

IUPAC(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H16F3NO5S/c17-16(18,19)26(23,24)25-14-8-9-20(10-12-4-2-1-3-5-12)11-13(14)6-7-15(21)22/h1-7H,8-11H2,(H,21,22)/b7-6+
InChIKeyGUNSLROBEGEHKY-VOTSOKGWSA-N
MW391.37 g/mol
LogP2.65
Rot. Bonds6

About (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid

(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid (PubChem CID 134261897) has the molecular formula C16H16F3NO5S and a molecular weight of 391.37 g/mol. Its IUPAC name is (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid
PubChem CID134261897
Molecular FormulaC16H16F3NO5S
Molecular Weight391.37 g/mol
Exact Mass391.07
IUPAC Name(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CCN(Cc2ccccc2)C1
InChIInChI=1S/C16H16F3NO5S/c17-16(18,19)26(23,24)25-14-8-9-20(10-12-4-2-1-3-5-12)11-13(14)6-7-15(21)22/h1-7H,8-11H2,(H,21,22)/b7-6+
InChIKeyGUNSLROBEGEHKY-VOTSOKGWSA-N
XLogP2.65
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.37
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(1-benzyl-4-methyl-3,6-dihydro-2H-pyridin-5-yl)prop-2-enoate
CID 66897623
(1-benzyl-5-oxo-2,6-dihydropyridin-3-yl) trifluoromethanesulfonate
CID 122673531
tert-butyl (2E)-2-(1-benzylpyrrolidin-3-ylidene)acetate
CID 83851699
(2-benzyl-1,1-dioxo-3H-1,2-thiazol-4-yl) trifluoromethanesulfonate
CID 139389874
(E)-3-[3-[2-(trifluoromethylsulfonyloxy)ethyl]phenyl]prop-2-enoic acid
CID 174429672
1-benzyl-4-[(Z)-1-fluoro-3-phenylprop-2-enylidene]piperidine
CID 71505250
ethyl 2-(1-benzyl-5-methyl-3,6-dihydro-2H-pyridin-4-yl)acetate
CID 10707422
azanium 1-benzyl-5-methoxycarbonyl-3,6-dihydro-2H-pyridin-4-olate
CID 171364096
(E)-3-[2-[(4-nitrophenyl)methyl]-3,4-dihydro-1H-isoquinolin-5-yl]prop-2-enoic acid
CID 175232324
tert-butyl (2R)-4-benzyl-2-[[4-(trifluoromethylsulfonyloxy)phenyl]methyl]piperazine-1-carboxylate
CID 59324852
(E)-N-(4-benzylpiperazin-1-yl)sulfonyl-3-(4-fluorophenyl)prop-2-enamide
CID 60616105
(E)-3-[4-[(1-benzylpiperidin-4-yl)methylcarbamoyl]phenyl]prop-2-enoic acid
CID 175172599

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid (CID 134261897) is (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid is O=C(O)/C=C/C1=C(OS(=O)(=O)C(F)(F)F)CCN(Cc2ccccc2)C1.
What is the InChIKey of (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid?
The InChIKey is GUNSLROBEGEHKY-VOTSOKGWSA-N. The full InChI is InChI=1S/C16H16F3NO5S/c17-16(18,19)26(23,24)25-14-8-9-20(10-12-4-2-1-3-5-12)11-13(14)6-7-15(21)22/h1-7H,8-11H2,(H,21,22)/b7-6+.
What are the key properties of (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid?
(E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid has a molecular weight of 391.37 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridin-5-yl]prop-2-enoic acid is sourced from PubChem (CID 134261897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).