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

C20H24F3NO3 — CID 139434310

IUPAC1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(COc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2)C(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-12-5-15-7-18(27-11-13(2)20(21,22)23)4-3-14(15)6-16(12)8-24-9-17(10-24)19(25)26/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,25,26)/t12-,13?/m0/s1
InChIKeyCFYVFCBELHPQEI-UEWDXFNNSA-N
MW383.41 g/mol
LogP3.86
Rot. Bonds6

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

1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 139434310) has the molecular formula C20H24F3NO3 and a molecular weight of 383.41 g/mol. Its IUPAC name is 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID139434310
Molecular FormulaC20H24F3NO3
Molecular Weight383.41 g/mol
Exact Mass383.17
IUPAC Name1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC(COc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2)C(F)(F)F
InChIInChI=1S/C20H24F3NO3/c1-12-5-15-7-18(27-11-13(2)20(21,22)23)4-3-14(15)6-16(12)8-24-9-17(10-24)19(25)26/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,25,26)/t12-,13?/m0/s1
InChIKeyCFYVFCBELHPQEI-UEWDXFNNSA-N
XLogP3.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.41
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 139434310) is 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC(COc1ccc2c(c1)C[C@H](C)C(CN1CC(C(=O)O)C1)=C2)C(F)(F)F.
What is the InChIKey of 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is CFYVFCBELHPQEI-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H24F3NO3/c1-12-5-15-7-18(27-11-13(2)20(21,22)23)4-3-14(15)6-16(12)8-24-9-17(10-24)19(25)26/h3-4,6-7,12-13,17H,5,8-11H2,1-2H3,(H,25,26)/t12-,13?/m0/s1.
What are the key properties of 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 383.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-3-methyl-6-(3,3,3-trifluoro-2-methylpropoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139434310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).