butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

C18H22F3NO5S — CID 90220612

IUPACbutyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C18H22F3NO5S/c1-2-3-11-26-17(23)22-10-9-16(27-28(24,25)18(19,20)21)13-15(22)12-14-7-5-4-6-8-14/h4-9,15H,2-3,10-13H2,1H3
InChIKeyGTCPEBLKCDWRSD-UHFFFAOYSA-N
MW421.44 g/mol
LogP3.99
Rot. Bonds7

About butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate

butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 90220612) has the molecular formula C18H22F3NO5S and a molecular weight of 421.44 g/mol. Its IUPAC name is butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Namebutyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID90220612
Molecular FormulaC18H22F3NO5S
Molecular Weight421.44 g/mol
Exact Mass421.12
IUPAC Namebutyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESCCCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1Cc1ccccc1
InChIInChI=1S/C18H22F3NO5S/c1-2-3-11-26-17(23)22-10-9-16(27-28(24,25)18(19,20)21)13-15(22)12-14-7-5-4-6-8-14/h4-9,15H,2-3,10-13H2,1H3
InChIKeyGTCPEBLKCDWRSD-UHFFFAOYSA-N
XLogP3.99
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate (CID 90220612) is butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is CCCCOC(=O)N1CC=C(OS(=O)(=O)C(F)(F)F)CC1Cc1ccccc1.
What is the InChIKey of butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GTCPEBLKCDWRSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F3NO5S/c1-2-3-11-26-17(23)22-10-9-16(27-28(24,25)18(19,20)21)13-15(22)12-14-7-5-4-6-8-14/h4-9,15H,2-3,10-13H2,1H3.
What are the key properties of butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate?
butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 421.44 g/mol, XLogP of 3.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 2-benzyl-4-(trifluoromethylsulfonyloxy)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 90220612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).