3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid

C12H21NO6S — CID 104517631

IUPAC3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
SMILESCC(C(=O)N1CCC(OCCC(=O)O)CC1)S(C)(=O)=O
InChIInChI=1S/C12H21NO6S/c1-9(20(2,17)18)12(16)13-6-3-10(4-7-13)19-8-5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRDTAWFCCIZALHW-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.10
Rot. Bonds6

About 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid

3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 104517631) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
PubChem CID104517631
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
SMILESCC(C(=O)N1CCC(OCCC(=O)O)CC1)S(C)(=O)=O
InChIInChI=1S/C12H21NO6S/c1-9(20(2,17)18)12(16)13-6-3-10(4-7-13)19-8-5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15)
InChIKeyRDTAWFCCIZALHW-UHFFFAOYSA-N
XLogP-0.10
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
CID 63876697
3-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]oxypropanoic acid
CID 79022757
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[1-(2-methylpropoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 55251756
3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301
1-(4-hydroxypiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 115582876
1-(4-chloropiperidin-1-yl)-2-methylsulfonylpropan-1-one
CID 104522220
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
3-[1-[2-(ethylamino)acetyl]piperidin-4-yl]oxypropanoic acid
CID 63876082
3-[1-(but-3-yn-2-ylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 114418420
3-[1-(4-aminopiperidine-1-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875586
3-[1-[3-(methylamino)propanoyl]piperidin-4-yl]oxypropanoic acid
CID 63876085

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid (CID 104517631) is 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid is CC(C(=O)N1CCC(OCCC(=O)O)CC1)S(C)(=O)=O.
What is the InChIKey of 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is RDTAWFCCIZALHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-9(20(2,17)18)12(16)13-6-3-10(4-7-13)19-8-5-11(14)15/h9-10H,3-8H2,1-2H3,(H,14,15).
What are the key properties of 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.10, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 104517631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).