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

C14H23NO5S — CID 81042258

IUPAC3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H23NO5S/c1-10(7-13(16)17)11-3-2-5-15(8-11)14(18)12-4-6-21(19,20)9-12/h10-12H,2-9H2,1H3,(H,16,17)
InChIKeyPMDGIOCLMSKNPB-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.77
Rot. Bonds4

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

3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid (PubChem CID 81042258) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid
PubChem CID81042258
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid
SMILESCC(CC(=O)O)C1CCCN(C(=O)C2CCS(=O)(=O)C2)C1
InChIInChI=1S/C14H23NO5S/c1-10(7-13(16)17)11-3-2-5-15(8-11)14(18)12-4-6-21(19,20)9-12/h10-12H,2-9H2,1H3,(H,16,17)
InChIKeyPMDGIOCLMSKNPB-UHFFFAOYSA-N
XLogP0.77
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[1-(cyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046487
3-[1-[(2S)-piperidine-2-carbonyl]piperidin-3-yl]butanoic acid
CID 103870702
3-[1-[(2S)-oxolane-2-carbonyl]piperidin-3-yl]butanoic acid
CID 104855870
3-[1-(2,2-difluoroacetyl)piperidin-3-yl]butanoic acid
CID 103513401
3-[1-[ethyl(propan-2-yl)carbamoyl]piperidin-3-yl]butanoic acid
CID 81047175
3-[1-(2-methylpropylcarbamoyl)piperidin-3-yl]butanoic acid
CID 81046948
(3-aminopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 61295519
(3-bromopiperidin-1-yl)-(1,1-dioxothiolan-3-yl)methanone
CID 80659982
2-[[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]methylamino]acetic acid
CID 106813636
[(3R)-3-(dimethylamino)piperidin-1-yl]-[(3S)-1,1-dioxothiolan-3-yl]methanone
CID 100672566
3-[1-[2-(methylamino)acetyl]piperidin-3-yl]butanoic acid
CID 81046132
3-[1-(1-aminocyclopentanecarbonyl)piperidin-3-yl]butanoic acid
CID 81046430

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid?
The IUPAC name of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid (CID 81042258) is 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid.
What is the SMILES notation for 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid?
The canonical SMILES for 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid is CC(CC(=O)O)C1CCCN(C(=O)C2CCS(=O)(=O)C2)C1.
What is the InChIKey of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid?
The InChIKey is PMDGIOCLMSKNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c1-10(7-13(16)17)11-3-2-5-15(8-11)14(18)12-4-6-21(19,20)9-12/h10-12H,2-9H2,1H3,(H,16,17).
What are the key properties of 3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid?
3-[1-(1,1-dioxothiolane-3-carbonyl)piperidin-3-yl]butanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.77, 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-3-yl]butanoic acid is sourced from PubChem (CID 81042258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).