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

C12H21NO6S — CID 63876697

IUPAC3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-20(17,18)9-5-11(14)13-6-2-10(3-7-13)19-8-4-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWOUXYTLEAZYZJG-UHFFFAOYSA-N
MW307.37 g/mol
LogP-0.10
Rot. Bonds7

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

3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid (PubChem CID 63876697) has the molecular formula C12H21NO6S and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
PubChem CID63876697
Molecular FormulaC12H21NO6S
Molecular Weight307.37 g/mol
Exact Mass307.11
IUPAC Name3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
SMILESCS(=O)(=O)CCC(=O)N1CCC(OCCC(=O)O)CC1
InChIInChI=1S/C12H21NO6S/c1-20(17,18)9-5-11(14)13-6-2-10(3-7-13)19-8-4-12(15)16/h10H,2-9H2,1H3,(H,15,16)
InChIKeyWOUXYTLEAZYZJG-UHFFFAOYSA-N
XLogP-0.10
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
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-(methylamino)propanoyl]piperidin-4-yl]oxypropanoic acid
CID 63876085
4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-[1-(2-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid
CID 104517631
3-[1-[2-(ethylamino)acetyl]piperidin-4-yl]oxypropanoic acid
CID 63876082
3-[1-[2-(2-methoxyethoxy)acetyl]piperidin-4-yl]oxypropanoic acid
CID 63875309
ethane;methyl [1-(3-methylsulfonylpropanoyl)piperidin-4-yl] carbonate
CID 176706720
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
3-[1-(4-aminopiperidine-1-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875586
3-[1-(2-methylpropoxycarbonyl)piperidin-4-yl]oxypropanoic acid
CID 55251756
2-[1-(3-methoxypropanoyl)piperidin-4-yl]oxyacetic acid
CID 63869728
methyl 3-(1-propanoylpiperidin-4-yl)oxypropanoate
CID 143455323
3-[1-(2-methylpropylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63877301

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid (CID 63876697) is 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid is CS(=O)(=O)CCC(=O)N1CCC(OCCC(=O)O)CC1.
What is the InChIKey of 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is WOUXYTLEAZYZJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO6S/c1-20(17,18)9-5-11(14)13-6-2-10(3-7-13)19-8-4-12(15)16/h10H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid?
3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 307.37 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methylsulfonylpropanoyl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 63876697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).