1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

C16H21NO4S — CID 119175892

IUPAC1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4S/c1-21-12-5-7-13(8-6-12)22-11-9-15(18)17-10-3-2-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyLFRMAPRODAOITR-UHFFFAOYSA-N
MW323.41 g/mol
LogP2.64
Rot. Bonds6

About 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid

1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (PubChem CID 119175892) has the molecular formula C16H21NO4S and a molecular weight of 323.41 g/mol. Its IUPAC name is 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
PubChem CID119175892
Molecular FormulaC16H21NO4S
Molecular Weight323.41 g/mol
Exact Mass323.12
IUPAC Name1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(SCCC(=O)N2CCCCC2C(=O)O)cc1
InChIInChI=1S/C16H21NO4S/c1-21-12-5-7-13(8-6-12)22-11-9-15(18)17-10-3-2-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20)
InChIKeyLFRMAPRODAOITR-UHFFFAOYSA-N
XLogP2.64
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 119371042
1-[2-(4-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 43092846
(2R)-1-(3-phenylsulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 78922340
1-[2-(aminomethyl)pyrrolidin-1-yl]-3-(4-methoxyphenyl)sulfanylpropan-1-one;hydrochloride
CID 119630975
2-(4-methoxyphenyl)sulfanyl-1-(2-methylpiperidin-1-yl)ethanone
CID 78791464
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
(2R)-1-[3-(2-chlorophenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid
CID 79035190
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326
1-[2-(4-methoxyphenyl)butanoyl]piperidine-2-carboxylic acid
CID 120684614
1-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]piperidine-2-carboxylic acid
CID 24711434
1-[2-(3-methoxyphenyl)sulfanylacetyl]pyrrolidine-2-carboxylic acid
CID 119357019
(3S,4S)-1-[3-(4-methoxyphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120953045

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid (CID 119175892) is 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is COc1ccc(SCCC(=O)N2CCCCC2C(=O)O)cc1.
What is the InChIKey of 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
The InChIKey is LFRMAPRODAOITR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO4S/c1-21-12-5-7-13(8-6-12)22-11-9-15(18)17-10-3-2-4-14(17)16(19)20/h5-8,14H,2-4,9-11H2,1H3,(H,19,20).
What are the key properties of 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid?
1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid has a molecular weight of 323.41 g/mol, XLogP of 2.64, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-methoxyphenyl)sulfanylpropanoyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 119175892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).