1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

C20H22F3NO3 — CID 139434454

IUPAC1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC[C@@H]1Cc2cc(OCCC(F)=C(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H22F3NO3/c1-12-6-14-8-17(27-5-4-18(21)19(22)23)3-2-13(14)7-15(12)9-24-10-16(11-24)20(25)26/h2-3,7-8,12,16H,4-6,9-11H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyYWWYMWRVZBTMJM-GFCCVEGCSA-N
MW381.39 g/mol
LogP4.13
Rot. Bonds7

About 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid

1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 139434454) has the molecular formula C20H22F3NO3 and a molecular weight of 381.39 g/mol. Its IUPAC name is 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID139434454
Molecular FormulaC20H22F3NO3
Molecular Weight381.39 g/mol
Exact Mass381.16
IUPAC Name1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESC[C@@H]1Cc2cc(OCCC(F)=C(F)F)ccc2C=C1CN1CC(C(=O)O)C1
InChIInChI=1S/C20H22F3NO3/c1-12-6-14-8-17(27-5-4-18(21)19(22)23)3-2-13(14)7-15(12)9-24-10-16(11-24)20(25)26/h2-3,7-8,12,16H,4-6,9-11H2,1H3,(H,25,26)/t12-/m1/s1
InChIKeyYWWYMWRVZBTMJM-GFCCVEGCSA-N
XLogP4.13
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434317
1-[[(3S)-3-methyl-6-(trifluoromethylsulfonyloxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139435142
1-[[(3R)-3-methyl-6-[(2S)-2-methylbutoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 153336476
methyl 1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 139435681
1-[[3-ethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155440893
N-(2,2-dimethylpropyl)-N-methyl-1-[[(3S)-3-methyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxamide
CID 170710329
1-[[(3S)-3-methyl-6-pentyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434319
1-[[6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 139434450
1-[[(3R)-6-butoxy-3-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carbonitrile
CID 139435137
methyl 1-[[3-methyl-6-[(1S)-1,3,3-trifluoro-2-methylpropoxy]-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylate
CID 175532145
3-fluoro-1-[[(3S)-3-methyl-6-pentan-2-yloxy-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
CID 155433219
1-[[2-fluoro-4-(3-methylbutoxy)phenyl]methyl]azetidine-3-carboxylic acid
CID 176930820

Frequently Asked Questions

What is the IUPAC name of 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 139434454) is 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is C[C@@H]1Cc2cc(OCCC(F)=C(F)F)ccc2C=C1CN1CC(C(=O)O)C1.
What is the InChIKey of 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is YWWYMWRVZBTMJM-GFCCVEGCSA-N. The full InChI is InChI=1S/C20H22F3NO3/c1-12-6-14-8-17(27-5-4-18(21)19(22)23)3-2-13(14)7-15(12)9-24-10-16(11-24)20(25)26/h2-3,7-8,12,16H,4-6,9-11H2,1H3,(H,25,26)/t12-/m1/s1.
What are the key properties of 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 381.39 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3R)-3-methyl-6-(3,4,4-trifluorobut-3-enoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139434454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).