2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

C16H21NO4S — CID 119181332

IUPAC2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCOC1CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C16H21NO4S/c1-11(16(19)20)22-14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)21-2/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyJYUSJSSQJHKXCI-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.50
Rot. Bonds5

About 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid

2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (PubChem CID 119181332) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
PubChem CID119181332
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
SMILESCOC1CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1
InChIInChI=1S/C16H21NO4S/c1-11(16(19)20)22-14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)21-2/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20)
InChIKeyJYUSJSSQJHKXCI-UHFFFAOYSA-N
XLogP2.50
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-(4-propan-2-ylazepane-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119185429
[(3S)-3-methoxypiperidin-1-yl]-(2-propan-2-yloxyphenyl)methanone
CID 95352949
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
2-[2-[3-(2-methylpropyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119184820
2-[2-[3-(phenylmethoxymethyl)pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119186825
2-[2-(4-carbamoylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179243
methyl 2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 75416021
methyl (2R)-2-[2-(pyrrolidine-1-carbonyl)phenyl]sulfanylpropanoate
CID 97313111
2-[2-[4-[hydroxy(phenyl)methyl]piperidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 119180053
2-[2-[3-[(4-fluorophenyl)methyl]pyrrolidine-1-carbonyl]phenyl]sulfanylpropanoic acid
CID 120691991
[3-(methylamino)piperidin-1-yl]-(2-propan-2-ylsulfanylphenyl)methanone
CID 119491726
2-[2-(3-ethyl-3-methylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 120692028

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid (CID 119181332) is 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is COC1CCCN(C(=O)c2ccccc2SC(C)C(=O)O)C1.
What is the InChIKey of 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
The InChIKey is JYUSJSSQJHKXCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-11(16(19)20)22-14-8-4-3-7-13(14)15(18)17-9-5-6-12(10-17)21-2/h3-4,7-8,11-12H,5-6,9-10H2,1-2H3,(H,19,20).
What are the key properties of 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid?
2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid has a molecular weight of 323.41 g/mol, XLogP of 2.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-methoxypiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid is sourced from PubChem (CID 119181332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).