3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid

C13H23NO2S — CID 81046609

IUPAC3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C2CCSC2)C1
InChIInChI=1S/C13H23NO2S/c1-10(7-13(15)16)11-3-2-5-14(8-11)12-4-6-17-9-12/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyPRQZEMYVXGLBBB-UHFFFAOYSA-N
MW257.40 g/mol
LogP2.31
Rot. Bonds4

About 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid

3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid (PubChem CID 81046609) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid
PubChem CID81046609
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC Name3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C2CCSC2)C1
InChIInChI=1S/C13H23NO2S/c1-10(7-13(15)16)11-3-2-5-14(8-11)12-4-6-17-9-12/h10-12H,2-9H2,1H3,(H,15,16)
InChIKeyPRQZEMYVXGLBBB-UHFFFAOYSA-N
XLogP2.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[1-(4,4-dimethylcycloheptyl)piperidin-3-yl]butanoic acid
CID 81047701
3-[1-(thiolan-3-ylcarbamoyl)piperidin-3-yl]butanoic acid
CID 103064197
2-[1-(thiolan-3-yl)piperidin-3-yl]acetic acid
CID 65060102
3-[1-(1-methyl-2-oxopyrrolidin-3-yl)piperidin-3-yl]butanoic acid
CID 81046818
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-cyclobutylbutanoic acid
CID 82594402
(3S)-3-cyclobutylbutanoic acid
CID 96733267
2-[1-(thian-3-yl)azetidin-3-yl]propanoic acid
CID 116684600
3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[1-(2,6-dimethylheptan-4-yl)piperidin-3-yl]butanoic acid
CID 114867007
3-[1-[(2S)-2-aminopentanoyl]piperidin-3-yl]butanoic acid
CID 103870704
3-(1-piperidin-1-ylsulfonylpiperidin-3-yl)butanoic acid
CID 81043263

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid (CID 81046609) is 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C2CCSC2)C1.
What is the InChIKey of 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid?
The InChIKey is PRQZEMYVXGLBBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-10(7-13(15)16)11-3-2-5-14(8-11)12-4-6-17-9-12/h10-12H,2-9H2,1H3,(H,15,16).
What are the key properties of 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid?
3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid has a molecular weight of 257.40 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thiolan-3-yl)piperidin-3-yl]butanoic acid is sourced from PubChem (CID 81046609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).