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

C21H26F3NO3 — CID 139434313

IUPAC1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)[C@@H](C)Cc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C21H26F3NO3/c1-13-8-15-9-17(28-7-3-6-21(22,23)24)4-5-18(15)14(2)19(13)12-25-10-16(11-25)20(26)27/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyUXBQSYGJKZNAKD-ZDUSSCGKSA-N
MW397.44 g/mol
LogP4.39
Rot. Bonds7

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

1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (PubChem CID 139434313) has the molecular formula C21H26F3NO3 and a molecular weight of 397.44 g/mol. Its IUPAC name is 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
PubChem CID139434313
Molecular FormulaC21H26F3NO3
Molecular Weight397.44 g/mol
Exact Mass397.19
IUPAC Name1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid
SMILESCC1=C(CN2CC(C(=O)O)C2)[C@@H](C)Cc2cc(OCCCC(F)(F)F)ccc21
InChIInChI=1S/C21H26F3NO3/c1-13-8-15-9-17(28-7-3-6-21(22,23)24)4-5-18(15)14(2)19(13)12-25-10-16(11-25)20(26)27/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3,(H,26,27)/t13-/m0/s1
InChIKeyUXBQSYGJKZNAKD-ZDUSSCGKSA-N
XLogP4.39
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The IUPAC name of 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid (CID 139434313) is 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid.
What is the SMILES notation for 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The canonical SMILES for 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is CC1=C(CN2CC(C(=O)O)C2)[C@@H](C)Cc2cc(OCCCC(F)(F)F)ccc21.
What is the InChIKey of 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
The InChIKey is UXBQSYGJKZNAKD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H26F3NO3/c1-13-8-15-9-17(28-7-3-6-21(22,23)24)4-5-18(15)14(2)19(13)12-25-10-16(11-25)20(26)27/h4-5,9,13,16H,3,6-8,10-12H2,1-2H3,(H,26,27)/t13-/m0/s1.
What are the key properties of 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid?
1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid has a molecular weight of 397.44 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S)-1,3-dimethyl-6-(4,4,4-trifluorobutoxy)-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid is sourced from PubChem (CID 139434313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).