1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid

C13H21NO5S — CID 106495178

IUPAC1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CS(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H21NO5S/c15-12(9-20(18)8-11-2-1-7-19-11)14-5-3-10(4-6-14)13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyKDOSFYFGFNHGSY-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.24
Rot. Bonds5

About 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid

1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid (PubChem CID 106495178) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid
PubChem CID106495178
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CS(=O)CC2CCCO2)CC1
InChIInChI=1S/C13H21NO5S/c15-12(9-20(18)8-11-2-1-7-19-11)14-5-3-10(4-6-14)13(16)17/h10-11H,1-9H2,(H,16,17)
InChIKeyKDOSFYFGFNHGSY-UHFFFAOYSA-N
XLogP0.24
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(oxolan-2-ylmethylsulfinyl)butan-2-one
CID 106497232
1-(oxolan-2-ylmethylsulfinyl)pentan-2-one
CID 106497160
1-[ethyl(oxolan-2-ylmethyl)carbamoyl]piperidine-4-carboxylic acid
CID 61439374
propan-2-yl 2-(oxolan-2-ylmethylsulfinyl)acetate
CID 106495212
(3R)-1-[(2S)-2-[[(2S)-oxolan-2-yl]methoxy]propanoyl]pyrrolidine-3-carboxylic acid
CID 129466161
1-(azepan-1-yl)-2-[[(2R)-oxolan-2-yl]methylamino]ethanone
CID 7437129
1-(4-bromopiperidin-1-yl)-3-(oxolan-2-yl)propan-1-one
CID 80661560
1-[4-(oxolan-2-ylmethylsulfamoyl)benzoyl]piperidine-4-carboxylic acid
CID 45341313
1-(2-cyclohexylacetyl)piperidine-4-carboxylic acid
CID 43183394
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(oxolan-2-yl)propan-1-one
CID 79031161
2-methyl-3-(oxan-2-ylmethylsulfinyl)propanoic acid
CID 64914351
3-oxo-3-[4-(oxolan-2-ylmethyl)piperazin-1-yl]propanoic acid
CID 62230246

Frequently Asked Questions

What is the IUPAC name of 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid (CID 106495178) is 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid is O=C(O)C1CCN(C(=O)CS(=O)CC2CCCO2)CC1.
What is the InChIKey of 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid?
The InChIKey is KDOSFYFGFNHGSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c15-12(9-20(18)8-11-2-1-7-19-11)14-5-3-10(4-6-14)13(16)17/h10-11H,1-9H2,(H,16,17).
What are the key properties of 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid?
1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid has a molecular weight of 303.38 g/mol, XLogP of 0.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(oxolan-2-ylmethylsulfinyl)acetyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 106495178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).