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

C13H22N2O5S — CID 62315845

IUPAC2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c1-10(13(17)18)14-3-5-15(6-4-14)12(16)8-11-2-7-21(19,20)9-11/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyQOEABNCSQVDCIX-UHFFFAOYSA-N
MW318.40 g/mol
LogP-0.57
Rot. Bonds4

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

2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid (PubChem CID 62315845) has the molecular formula C13H22N2O5S and a molecular weight of 318.40 g/mol. Its IUPAC name is 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
PubChem CID62315845
Molecular FormulaC13H22N2O5S
Molecular Weight318.40 g/mol
Exact Mass318.12
IUPAC Name2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid
SMILESCC(C(=O)O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1
InChIInChI=1S/C13H22N2O5S/c1-10(13(17)18)14-3-5-15(6-4-14)12(16)8-11-2-7-21(19,20)9-11/h10-11H,2-9H2,1H3,(H,17,18)
InChIKeyQOEABNCSQVDCIX-UHFFFAOYSA-N
XLogP-0.57
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.40
LogP ≤ 5-0.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[bis(4-fluorophenyl)methyl]piperazin-1-yl]-2-[(3R)-1,1-dioxothiolan-3-yl]ethanone
CID 31383484
2-(1,1-dioxothiolan-3-yl)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 63250693
3-[1-[2-(1,1-dioxothiolan-3-yl)acetyl]piperidin-4-yl]propanoic acid
CID 62217837
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-(1,1-dioxothiolan-3-yl)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110346624
2-(1,1-dioxothian-4-yl)-1-pyrrolidin-1-ylethanone
CID 110848611
3-(1,1-dioxothiolan-3-yl)-2-methylpropanoic acid
CID 84779133
2-[4-(2-methylsulfanylacetyl)piperazin-1-yl]propanoic acid
CID 62317940
2-[(3R)-1,1-dioxothiolan-3-yl]-1-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
CID 51943549
2-[4-[4-(hydroxymethyl)piperidine-1-carbonyl]piperazin-1-yl]propanoic acid
CID 62310904
2-[4-(2-cyclopropylacetyl)piperazin-1-yl]-N'-hydroxypropanimidamide
CID 55202553

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The IUPAC name of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid (CID 62315845) is 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid is CC(C(=O)O)N1CCN(C(=O)CC2CCS(=O)(=O)C2)CC1.
What is the InChIKey of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid?
The InChIKey is QOEABNCSQVDCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O5S/c1-10(13(17)18)14-3-5-15(6-4-14)12(16)8-11-2-7-21(19,20)9-11/h10-11H,2-9H2,1H3,(H,17,18).
What are the key properties of 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid?
2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid has a molecular weight of 318.40 g/mol, XLogP of -0.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(1,1-dioxothiolan-3-yl)acetyl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 62315845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).