4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid

C22H27NO3S — CID 141216994

IUPAC4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)Sc1ccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-16(2)27-21-9-5-19(6-10-21)18-3-7-20(8-4-18)26-15-17-11-13-23(14-12-17)22(24)25/h3-10,16-17H,11-15H2,1-2H3,(H,24,25)
InChIKeyIUVGNLXJPHVQIX-UHFFFAOYSA-N
MW385.53 g/mol
LogP5.62
Rot. Bonds6

About 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid

4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid (PubChem CID 141216994) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
PubChem CID141216994
Molecular FormulaC22H27NO3S
Molecular Weight385.53 g/mol
Exact Mass385.17
IUPAC Name4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid
SMILESCC(C)Sc1ccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2)cc1
InChIInChI=1S/C22H27NO3S/c1-16(2)27-21-9-5-19(6-10-21)18-3-7-20(8-4-18)26-15-17-11-13-23(14-12-17)22(24)25/h3-10,16-17H,11-15H2,1-2H3,(H,24,25)
InChIKeyIUVGNLXJPHVQIX-UHFFFAOYSA-N
XLogP5.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.53
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[4-[4-(dimethylcarbamoyl)phenyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 141216978
4-[[4-(trifluoromethoxy)phenoxy]methyl]piperidine-1-carboxylic acid
CID 139832833
4-[[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 87480296
1-[4-[(4-propan-2-ylsulfanylphenyl)methyl]piperidin-1-yl]ethanone
CID 18538586
tert-butyl 4-[(4-propan-2-ylphenoxy)methyl]piperidine-1-carboxylate
CID 58790148
4-[[4-[4-(piperidine-1-carbonyl)cyclohexen-1-yl]phenoxy]methyl]piperidine-1-carboxylic acid
CID 146418217
3-amino-1-[4-(phenoxymethyl)piperidin-1-yl]butan-1-one
CID 119751577
4-[[1-(2-methylpropanoyl)piperidin-4-yl]methoxy]-N-propan-2-ylbenzamide
CID 53150582
[2-(methylamino)-2-oxoethyl] 4-[[4-(4-methylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 59814811
propan-2-yl 4-[[3-methoxy-4-(4-methylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylate
CID 143689806
CID 143689729
CID 143689729
4-[[5-(4-acetamidophenyl)pyrimidin-2-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69050390

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid (CID 141216994) is 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid is CC(C)Sc1ccc(-c2ccc(OCC3CCN(C(=O)O)CC3)cc2)cc1.
What is the InChIKey of 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid?
The InChIKey is IUVGNLXJPHVQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-16(2)27-21-9-5-19(6-10-21)18-3-7-20(8-4-18)26-15-17-11-13-23(14-12-17)22(24)25/h3-10,16-17H,11-15H2,1-2H3,(H,24,25).
What are the key properties of 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid?
4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid has a molecular weight of 385.53 g/mol, XLogP of 5.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-propan-2-ylsulfanylphenyl)phenoxy]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141216994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).