2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

C12H21NO3S — CID 43237439

IUPAC2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CC(C)CN(C(=O)CSC(C)C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-8-4-9(2)6-13(5-8)11(14)7-17-10(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyFPJRZKPLQPVYPR-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.70
Rot. Bonds4

About 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid

2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (PubChem CID 43237439) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.

Molecular Properties

Compound Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
PubChem CID43237439
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid
SMILESCC1CC(C)CN(C(=O)CSC(C)C(=O)O)C1
InChIInChI=1S/C12H21NO3S/c1-8-4-9(2)6-13(5-8)11(14)7-17-10(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16)
InChIKeyFPJRZKPLQPVYPR-UHFFFAOYSA-N
XLogP1.70
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 24697792
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]pentane-1,5-dione
CID 896367
(2R)-2-[[2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]amino]pentanoic acid
CID 93252644
1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]butane-1,3-dione
CID 26026135
2-[(3,5-dimethylpiperidine-1-carbonyl)amino]-3-methylbutanoic acid
CID 4976371
2-[(2R,3R)-3-hydroxybutan-2-yl]sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
CID 96537967
2-benzylsulfanyl-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 4114779
3-chloro-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]propan-1-one
CID 40560802
2-[2-(3,5-dimethylpiperidine-1-carbonyl)phenyl]sulfanylpropanoic acid
CID 119179186
3-[[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-propan-2-ylamino]propanoic acid
CID 60834885
2-(3,5-dimethylpiperidin-1-yl)propanoic acid
CID 20985542
1-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-2-[[(3R)-1-hydroxy-4-methylpentan-3-yl]amino]ethanone
CID 99855126

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The IUPAC name of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid (CID 43237439) is 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid.
What is the SMILES notation for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The canonical SMILES for 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is CC1CC(C)CN(C(=O)CSC(C)C(=O)O)C1.
What is the InChIKey of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
The InChIKey is FPJRZKPLQPVYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c1-8-4-9(2)6-13(5-8)11(14)7-17-10(3)12(15)16/h8-10H,4-7H2,1-3H3,(H,15,16).
What are the key properties of 2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid?
2-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.70, 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-dimethylpiperidin-1-yl)-2-oxoethyl]sulfanylpropanoic acid is sourced from PubChem (CID 43237439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).