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

C12H21NO3S — CID 65065480

IUPAC3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C2CCSC2)CC1
InChIInChI=1S/C12H21NO3S/c14-12(15)3-7-16-11-1-5-13(6-2-11)10-4-8-17-9-10/h10-11H,1-9H2,(H,14,15)
InChIKeyMGFAIMVDVYSEFJ-UHFFFAOYSA-N
MW259.37 g/mol
LogP1.45
Rot. Bonds5

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

3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid (PubChem CID 65065480) has the molecular formula C12H21NO3S and a molecular weight of 259.37 g/mol. Its IUPAC name is 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid.

Molecular Properties

Compound Name3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid
PubChem CID65065480
Molecular FormulaC12H21NO3S
Molecular Weight259.37 g/mol
Exact Mass259.12
IUPAC Name3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid
SMILESO=C(O)CCOC1CCN(C2CCSC2)CC1
InChIInChI=1S/C12H21NO3S/c14-12(15)3-7-16-11-1-5-13(6-2-11)10-4-8-17-9-10/h10-11H,1-9H2,(H,14,15)
InChIKeyMGFAIMVDVYSEFJ-UHFFFAOYSA-N
XLogP1.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.37
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-carboxyethoxy)piperidine-1-carboxylic acid
CID 154257989
3-cyclopentyloxypropanoic acid
CID 24706641
3-[1-(2-aminoethyl)piperidin-4-yl]oxypropanoic acid
CID 63904578
3-[4-(thian-3-yl)piperazin-1-yl]propanoic acid
CID 65054384
2-[1-(thiolan-3-yl)azetidin-3-yl]acetic acid
CID 65069381
3-[1-(2-hydroxy-2-methylcyclopentyl)piperidin-4-yl]oxypropanoic acid
CID 112745946
3-[1-(4-aminopiperidine-1-carbonyl)piperidin-4-yl]oxypropanoic acid
CID 63875586
3-[1-(methylcarbamoyl)piperidin-4-yl]oxypropanoic acid
CID 63874882
3-[1-(2-methylsulfonylcyclopentyl)piperidin-4-yl]oxypropanoic acid
CID 65065631
3-[1-[(1-hydroxycyclohexyl)methyl]piperidin-4-yl]oxypropanoic acid
CID 65213724
3-[1-[(2S)-2-aminobutanoyl]piperidin-4-yl]oxypropanoic acid
CID 79022757
3-(1-phenylpiperidin-4-yl)oxypropanoic acid
CID 174770729

Frequently Asked Questions

What is the IUPAC name of 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid?
The IUPAC name of 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid (CID 65065480) is 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid.
What is the SMILES notation for 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid?
The canonical SMILES for 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid is O=C(O)CCOC1CCN(C2CCSC2)CC1.
What is the InChIKey of 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid?
The InChIKey is MGFAIMVDVYSEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO3S/c14-12(15)3-7-16-11-1-5-13(6-2-11)10-4-8-17-9-10/h10-11H,1-9H2,(H,14,15).
What are the key properties of 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid?
3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid has a molecular weight of 259.37 g/mol, XLogP of 1.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(thiolan-3-yl)piperidin-4-yl]oxypropanoic acid is sourced from PubChem (CID 65065480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).