3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid

C12H21NO4S — CID 55049085

IUPAC3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)2-1-10-3-6-13(7-4-10)11-5-8-18(16,17)9-11/h10-11H,1-9H2,(H,14,15)
InChIKeyIKSBTKHUEVGBTL-UHFFFAOYSA-N
MW275.37 g/mol
LogP0.75
Rot. Bonds4

About 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid

3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid (PubChem CID 55049085) has the molecular formula C12H21NO4S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
PubChem CID55049085
Molecular FormulaC12H21NO4S
Molecular Weight275.37 g/mol
Exact Mass275.12
IUPAC Name3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C12H21NO4S/c14-12(15)2-1-10-3-6-13(7-4-10)11-5-8-18(16,17)9-11/h10-11H,1-9H2,(H,14,15)
InChIKeyIKSBTKHUEVGBTL-UHFFFAOYSA-N
XLogP0.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
CID 62216122
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
3-[1-(4-propylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65062636
3-[1-(4-propan-2-ylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65059979
3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
CID 117028648
3-[1-(3-cyclopropylcyclohexyl)piperidin-4-yl]propanoic acid
CID 65062495
N-[[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]methyl]propan-2-amine
CID 63848761
3-[4-(2-carboxyethyl)cyclohexyl]propanoic acid
CID 18679127
1-(1,1-dioxothiolan-3-yl)pyrrolidine-3-carboxamide
CID 117008143
1-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-3-yl]piperidin-4-amine
CID 80552789
4-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]benzoic acid
CID 52983630
3-[1-(2-methyloxan-4-yl)piperidin-4-yl]propanoic acid
CID 65062149

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid (CID 55049085) is 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid?
The InChIKey is IKSBTKHUEVGBTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO4S/c14-12(15)2-1-10-3-6-13(7-4-10)11-5-8-18(16,17)9-11/h10-11H,1-9H2,(H,14,15).
What are the key properties of 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid?
3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 0.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 55049085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).