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

C26H31ClFNO3 — CID 57402281

IUPAC1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIInChI=1S/C26H30FNO3.ClH/c1-17(11-19-3-7-23(27)8-4-19)16-31-24-9-10-25-18(2)21(6-5-20(25)12-24)13-28-14-22(15-28)26(29)30;/h3-4,7-10,12,17,22H,5-6,11,13-16H2,1-2H3,(H,29,30);1H/t17-;/m0./s1
InChIKeyWGYXMUWTWHPDGB-LMOVPXPDSA-N
MW459.99 g/mol
LogP5.24
Rot. Bonds8

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

1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (PubChem CID 57402281) has the molecular formula C26H31ClFNO3 and a molecular weight of 459.99 g/mol. Its IUPAC name is 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
PubChem CID57402281
Molecular FormulaC26H31ClFNO3
Molecular Weight459.99 g/mol
Exact Mass459.20
IUPAC Name1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride
SMILESCC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(F)cc3)ccc21.Cl
InChIInChI=1S/C26H30FNO3.ClH/c1-17(11-19-3-7-23(27)8-4-19)16-31-24-9-10-25-18(2)21(6-5-20(25)12-24)13-28-14-22(15-28)26(29)30;/h3-4,7-10,12,17,22H,5-6,11,13-16H2,1-2H3,(H,29,30);1H/t17-;/m0./s1
InChIKeyWGYXMUWTWHPDGB-LMOVPXPDSA-N
XLogP5.24
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.99
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The IUPAC name of 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride (CID 57402281) is 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is CC1=C(CN2CC(C(=O)O)C2)CCc2cc(OC[C@@H](C)Cc3ccc(F)cc3)ccc21.Cl.
What is the InChIKey of 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
The InChIKey is WGYXMUWTWHPDGB-LMOVPXPDSA-N. The full InChI is InChI=1S/C26H30FNO3.ClH/c1-17(11-19-3-7-23(27)8-4-19)16-31-24-9-10-25-18(2)21(6-5-20(25)12-24)13-28-14-22(15-28)26(29)30;/h3-4,7-10,12,17,22H,5-6,11,13-16H2,1-2H3,(H,29,30);1H/t17-;/m0./s1.
What are the key properties of 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride?
1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride has a molecular weight of 459.99 g/mol, XLogP of 5.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[(2S)-3-(4-fluorophenyl)-2-methylpropoxy]-1-methyl-3,4-dihydronaphthalen-2-yl]methyl]azetidine-3-carboxylic acid;hydrochloride is sourced from PubChem (CID 57402281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).