1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid

C17H23NO4S — CID 119250959

IUPAC1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CCC(O)(C(=O)O)CC2)cc1C
InChIInChI=1S/C17H23NO4S/c1-12-3-4-14(11-13(12)2)23-10-5-15(19)18-8-6-17(22,7-9-18)16(20)21/h3-4,11,22H,5-10H2,1-2H3,(H,20,21)
InChIKeyOQLXBNYTFQCTSW-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.22
Rot. Bonds5

About 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid

1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid (PubChem CID 119250959) has the molecular formula C17H23NO4S and a molecular weight of 337.44 g/mol. Its IUPAC name is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
PubChem CID119250959
Molecular FormulaC17H23NO4S
Molecular Weight337.44 g/mol
Exact Mass337.13
IUPAC Name1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid
SMILESCc1ccc(SCCC(=O)N2CCC(O)(C(=O)O)CC2)cc1C
InChIInChI=1S/C17H23NO4S/c1-12-3-4-14(11-13(12)2)23-10-5-15(19)18-8-6-17(22,7-9-18)16(20)21/h3-4,11,22H,5-10H2,1-2H3,(H,20,21)
InChIKeyOQLXBNYTFQCTSW-UHFFFAOYSA-N
XLogP2.22
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxypiperidin-1-yl)propan-1-one
CID 43393931
1-[4-(benzenesulfonyl)piperazin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 8638824
(3S,4S)-1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 120952395
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-5-methylpiperidine-3-carboxylic acid
CID 122119166
3-(3,4-dimethylphenyl)sulfanyl-1-(4-hydroxy-3-methylpiperidin-1-yl)propan-1-one
CID 114679790
1-[(3R)-3-aminopyrrolidin-1-yl]-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119412196
3-(3,4-dimethylphenyl)sulfanyl-1-(3-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119579457
2-(3,4-dimethylphenyl)sulfanyl-1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)ethanone
CID 86924832
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(3,4-dimethylphenyl)sulfanylpropan-1-one;hydrochloride
CID 119638087
1-[2-(4-tert-butylphenyl)sulfanylacetyl]-4-hydroxypiperidine-4-carboxylic acid
CID 119251103
4-hydroxy-1-[2-(2-methylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119250894
4-hydroxy-1-[2-(4-propan-2-ylphenyl)sulfanylacetyl]piperidine-4-carboxylic acid
CID 119251292

Frequently Asked Questions

What is the IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The IUPAC name of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid (CID 119250959) is 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid.
What is the SMILES notation for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The canonical SMILES for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid is Cc1ccc(SCCC(=O)N2CCC(O)(C(=O)O)CC2)cc1C.
What is the InChIKey of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid?
The InChIKey is OQLXBNYTFQCTSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO4S/c1-12-3-4-14(11-13(12)2)23-10-5-15(19)18-8-6-17(22,7-9-18)16(20)21/h3-4,11,22H,5-10H2,1-2H3,(H,20,21).
What are the key properties of 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid?
1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid has a molecular weight of 337.44 g/mol, XLogP of 2.22, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(3,4-dimethylphenyl)sulfanylpropanoyl]-4-hydroxypiperidine-4-carboxylic acid is sourced from PubChem (CID 119250959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).