3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid

C14H23NO5S — CID 62217837

IUPAC3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H23NO5S/c16-13(9-12-5-8-21(19,20)10-12)15-6-3-11(4-7-15)1-2-14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyRTFKPOJTSOFMTO-UHFFFAOYSA-N
MW317.41 g/mol
LogP0.91
Rot. Bonds5

About 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid

3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid (PubChem CID 62217837) has the molecular formula C14H23NO5S and a molecular weight of 317.41 g/mol. Its IUPAC name is 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
PubChem CID62217837
Molecular FormulaC14H23NO5S
Molecular Weight317.41 g/mol
Exact Mass317.13
IUPAC Name3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
SMILESO=C(O)CCC1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C14H23NO5S/c16-13(9-12-5-8-21(19,20)10-12)15-6-3-11(4-7-15)1-2-14(17)18/h11-12H,1-10H2,(H,17,18)
InChIKeyRTFKPOJTSOFMTO-UHFFFAOYSA-N
XLogP0.91
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 50.91
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-cyclohexylacetyl)piperidin-4-yl]propanoic acid
CID 62217126
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
CID 55049085
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]-1,4-diazepan-1-yl]acetic acid
CID 62823387
1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-2-(1,1-dioxothiolan-3-yl)ethanone
CID 79403357
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
CID 62315845
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
tert-butyl 4-[3-(1,1-dioxothiolan-3-yl)propanoyl]piperazine-1-carboxylate
CID 110312089
1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidine-2-carboxylic acid
CID 43649109
4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-2-one
CID 55023787

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid (CID 62217837) is 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid is O=C(O)CCC1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid?
The InChIKey is RTFKPOJTSOFMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5S/c16-13(9-12-5-8-21(19,20)10-12)15-6-3-11(4-7-15)1-2-14(17)18/h11-12H,1-10H2,(H,17,18).
What are the key properties of 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid?
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid has a molecular weight of 317.41 g/mol, XLogP of 0.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 62217837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).