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

C13H21NO5S — CID 62216122

IUPAC3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H21NO5S/c15-12(16)2-1-10-3-6-14(7-4-10)13(17)11-5-8-20(18,19)9-11/h10-11H,1-9H2,(H,15,16)
InChIKeyKJECSQQSJUDAES-UHFFFAOYSA-N
MW303.38 g/mol
LogP0.52
Rot. Bonds4

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

3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid (PubChem CID 62216122) has the molecular formula C13H21NO5S and a molecular weight of 303.38 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
PubChem CID62216122
Molecular FormulaC13H21NO5S
Molecular Weight303.38 g/mol
Exact Mass303.11
IUPAC Name3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H21NO5S/c15-12(16)2-1-10-3-6-14(7-4-10)13(17)11-5-8-20(18,19)9-11/h10-11H,1-9H2,(H,15,16)
InChIKeyKJECSQQSJUDAES-UHFFFAOYSA-N
XLogP0.52
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.38
LogP ≤ 50.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

aziridin-1-yl-(1,1-dioxothiolan-3-yl)methanone
CID 130667300
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
CID 55049085
(1,1-dioxothiolan-3-yl)-[3-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 62372380
1-(1,1-dioxothiolane-3-carbonyl)piperidine-4-carbonitrile
CID 49063506
[(3R)-1,1-dioxothiolan-3-yl]-[4-(pyridin-4-ylmethyl)piperidin-1-yl]methanone
CID 124954485
2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813636
(1,1-dioxothiolan-3-yl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 79029559
(1,1-dioxothian-4-yl)-piperidin-1-ylmethanone
CID 110848852
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
cyclopropyl-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 121200495
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(1,1-dioxothiolan-3-yl)methanone
CID 107159946

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid (CID 62216122) is 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)C2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid?
The InChIKey is KJECSQQSJUDAES-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO5S/c15-12(16)2-1-10-3-6-14(7-4-10)13(17)11-5-8-20(18,19)9-11/h10-11H,1-9H2,(H,15,16).
What are the key properties of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid?
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid has a molecular weight of 303.38 g/mol, XLogP of 0.52, 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-dioxothiolane-3-carbonyl)piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62216122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).