3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid

C11H19NO4S — CID 117028648

IUPAC3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c13-11(14)4-3-9-2-1-6-12(9)10-5-7-17(15,16)8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyBFNAXAHWSPBSFM-UHFFFAOYSA-N
MW261.34 g/mol
LogP0.50
Rot. Bonds4

About 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid

3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid (PubChem CID 117028648) has the molecular formula C11H19NO4S and a molecular weight of 261.34 g/mol. Its IUPAC name is 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
PubChem CID117028648
Molecular FormulaC11H19NO4S
Molecular Weight261.34 g/mol
Exact Mass261.10
IUPAC Name3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid
SMILESO=C(O)CCC1CCCN1C1CCS(=O)(=O)C1
InChIInChI=1S/C11H19NO4S/c13-11(14)4-3-9-2-1-6-12(9)10-5-7-17(15,16)8-10/h9-10H,1-8H2,(H,13,14)
InChIKeyBFNAXAHWSPBSFM-UHFFFAOYSA-N
XLogP0.50
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.34
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(1-cycloheptylpiperidin-2-yl)propanoic acid
CID 65062233
[1-(1,1-dioxothiolan-3-yl)piperidin-2-yl]methanol
CID 62021749
3-[1-(1,1-dioxothiolan-3-yl)piperidin-4-yl]propanoic acid
CID 55049085
3-[1-(3,5-dimethylcyclohexyl)piperidin-2-yl]propanoic acid
CID 64730669
[1-(1,1-dioxothian-3-yl)piperidin-2-yl]methanamine
CID 63923859
3-[1-[3-(2-methylpropyl)cyclohexyl]piperidin-2-yl]propanoic acid
CID 107430428
3-[3-[2-(2-hydroxyethyl)piperidin-1-yl]piperidin-1-yl]propanoic acid
CID 84755515
3-[1-(5-oxaspiro[3.5]nonan-8-yl)piperidin-2-yl]propanoic acid
CID 79894201
1-(1,1-dioxothiolan-3-yl)piperidine-3-carboxylic acid
CID 16637312
2-[(5S,8aR)-1,2,3,5,6,7,8,8a-octahydroindolizin-5-yl]ethanol
CID 130941698
3-[1-[(3R,4S)-3-methylpiperidin-4-yl]pyrrolidin-2-yl]propanoic acid
CID 134339511
methyl 1-(1,1-dioxothiolan-3-yl)piperidine-2-carboxylate
CID 115279161

Frequently Asked Questions

What is the IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid?
The IUPAC name of 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid (CID 117028648) is 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid is O=C(O)CCC1CCCN1C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid?
The InChIKey is BFNAXAHWSPBSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4S/c13-11(14)4-3-9-2-1-6-12(9)10-5-7-17(15,16)8-10/h9-10H,1-8H2,(H,13,14).
What are the key properties of 3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid?
3-[1-(1,1-dioxothiolan-3-yl)pyrrolidin-2-yl]propanoic acid has a molecular weight of 261.34 g/mol, XLogP of 0.50, 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)pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 117028648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).