1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid

C16H23NO2S — CID 84751499

IUPAC1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid
SMILESCSc1ccc(CC(C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-12(11-13-3-5-15(20-2)6-4-13)17-9-7-14(8-10-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyQGUJRPIRQSSGHY-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.14
Rot. Bonds5

About 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid

1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid (PubChem CID 84751499) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid
PubChem CID84751499
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Name1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid
SMILESCSc1ccc(CC(C)N2CCC(C(=O)O)CC2)cc1
InChIInChI=1S/C16H23NO2S/c1-12(11-13-3-5-15(20-2)6-4-13)17-9-7-14(8-10-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19)
InChIKeyQGUJRPIRQSSGHY-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751496
1-(1-phenylpropan-2-yl)piperidine-4-carboxylic acid
CID 65053936
1-[(2S)-1-(4-fluorophenyl)propan-2-yl]piperidine-4-carboxamide
CID 40514699
(3R)-1-[(2R)-1-phenylpropan-2-yl]pyrrolidine-3-carboxylic acid
CID 129413681
1-(1-naphthalen-1-ylpropan-2-yl)piperidine-4-carboxylic acid
CID 84751503
1-[1-(2,3-dihydro-1H-indol-5-yl)propan-2-yl]piperidine-4-carboxylic acid
CID 82255857
1-[(3,4-dimethoxyphenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 5032483
1-[1-(3-fluorophenyl)propan-2-yl]pyrrolidine-3-carboxylic acid
CID 114834766
1-butan-2-ylpiperidine-4-carboxylic acid
CID 43441619
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760
1-(4-oxo-4-phenylbutan-2-yl)piperidine-4-carboxylic acid
CID 82065309
1-[1-(5-chloro-2-hydroxyphenyl)propan-2-yl]piperidine-4-carboxylic acid
CID 84751510

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid (CID 84751499) is 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid is CSc1ccc(CC(C)N2CCC(C(=O)O)CC2)cc1.
What is the InChIKey of 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
The InChIKey is QGUJRPIRQSSGHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12(11-13-3-5-15(20-2)6-4-13)17-9-7-14(8-10-17)16(18)19/h3-6,12,14H,7-11H2,1-2H3,(H,18,19).
What are the key properties of 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid?
1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid has a molecular weight of 293.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylsulfanylphenyl)propan-2-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 84751499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).