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

C17H18F3NO5S — CID 139435142

IUPAC1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC[C@H]1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C17H18F3NO5S/c1-10-4-12-6-15(26-27(24,25)17(18,19)20)3-2-11(12)5-13(10)7-21-8-14(9-21)16(22)23/h2-3,5-6,10,14H,4,7-9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyNXNOVIJLIPSNJV-JTQLQIEISA-N
MW405.39 g/mol
LogP2.51
Rot. Bonds5

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

1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 139435142) has the molecular formula C17H18F3NO5S and a molecular weight of 405.39 g/mol. Its IUPAC name is 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID139435142
Molecular FormulaC17H18F3NO5S
Molecular Weight405.39 g/mol
Exact Mass405.09
IUPAC Name1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC[C@H]1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C17H18F3NO5S/c1-10-4-12-6-15(26-27(24,25)17(18,19)20)3-2-11(12)5-13(10)7-21-8-14(9-21)16(22)23/h2-3,5-6,10,14H,4,7-9H2,1H3,(H,22,23)/t10-/m0/s1
InChIKeyNXNOVIJLIPSNJV-JTQLQIEISA-N
XLogP2.51
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.39
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 139435142) is 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is C[C@H]1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C=C1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is NXNOVIJLIPSNJV-JTQLQIEISA-N. The full InChI is InChI=1S/C17H18F3NO5S/c1-10-4-12-6-15(26-27(24,25)17(18,19)20)3-2-11(12)5-13(10)7-21-8-14(9-21)16(22)23/h2-3,5-6,10,14H,4,7-9H2,1H3,(H,22,23)/t10-/m0/s1.
What are the key properties of 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 405.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139435142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).