methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

C18H20F3NO5S — CID 153336473

IUPACmethyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3C[C@@H]2C)C1
InChIInChI=1S/C18H20F3NO5S/c1-11-5-13-7-16(27-28(24,25)18(19,20)21)4-3-12(13)6-14(11)8-22-9-15(10-22)17(23)26-2/h3-4,6-7,11,15H,5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGMCWFKKGCFUJIV-NSHDSACASA-N
MW419.42 g/mol
LogP2.60
Rot. Bonds5

About methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate

methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (PubChem CID 153336473) has the molecular formula C18H20F3NO5S and a molecular weight of 419.42 g/mol. Its IUPAC name is methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
PubChem CID153336473
Molecular FormulaC18H20F3NO5S
Molecular Weight419.42 g/mol
Exact Mass419.10
IUPAC Namemethyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
SMILESCOC(=O)C1CN(CC2=Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3C[C@@H]2C)C1
InChIInChI=1S/C18H20F3NO5S/c1-11-5-13-7-16(27-28(24,25)18(19,20)21)4-3-12(13)6-14(11)8-22-9-15(10-22)17(23)26-2/h3-4,6-7,11,15H,5,8-10H2,1-2H3/t11-/m0/s1
InChIKeyGMCWFKKGCFUJIV-NSHDSACASA-N
XLogP2.60
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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 methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The IUPAC name of methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate (CID 153336473) is methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate.
What is the SMILES notation for methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The canonical SMILES for methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is COC(=O)C1CN(CC2=Cc3ccc(OS(=O)(=O)C(F)(F)F)cc3C[C@@H]2C)C1.
What is the InChIKey of methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
The InChIKey is GMCWFKKGCFUJIV-NSHDSACASA-N. The full InChI is InChI=1S/C18H20F3NO5S/c1-11-5-13-7-16(27-28(24,25)18(19,20)21)4-3-12(13)6-14(11)8-22-9-15(10-22)17(23)26-2/h3-4,6-7,11,15H,5,8-10H2,1-2H3/t11-/m0/s1.
What are the key properties of methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate?
methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate has a molecular weight of 419.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate is sourced from PubChem (CID 153336473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).