2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

C17H23NO3S — CID 119179186

IUPAC2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC1CC(C)CN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C17H23NO3S/c1-11-8-12(2)10-18(9-11)16(19)14-6-4-5-7-15(14)22-13(3)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)
InChIKeyFUTWKUKXKAPUBI-UHFFFAOYSA-N
MW321.44 g/mol
LogP3.37
Rot. Bonds4

About 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 119179186) has the molecular formula C17H23NO3S and a molecular weight of 321.44 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID119179186
Molecular FormulaC17H23NO3S
Molecular Weight321.44 g/mol
Exact Mass321.14
IUPAC Name2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCC1CC(C)CN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C17H23NO3S/c1-11-8-12(2)10-18(9-11)16(19)14-6-4-5-7-15(14)22-13(3)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21)
InChIKeyFUTWKUKXKAPUBI-UHFFFAOYSA-N
XLogP3.37
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.44
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-methyl-1-(2-propan-2-ylsulfanylbenzoyl)piperidine-3-carboxylic acid
CID 122119825
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119181332
2-[2-(4-methyl-4-phenylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120549987
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[4-(2-methylphenyl)piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184330
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028
1-[2-(difluoromethylsulfanyl)benzoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63722076

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 119179186) is 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is CC1CC(C)CN(C(=O)c2ccccc2SC(C)C(=O)O)C1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is FUTWKUKXKAPUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3S/c1-11-8-12(2)10-18(9-11)16(19)14-6-4-5-7-15(14)22-13(3)17(20)21/h4-7,11-13H,8-10H2,1-3H3,(H,20,21).
What are the key properties of 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 321.44 g/mol, XLogP of 3.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119179186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).