2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid

C12H15NO5S — CID 117238466

IUPAC2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
SMILESO=C(O)C(COc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c14-12(15)11(9-3-5-19(16,17)8-9)7-18-10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,14,15)
InChIKeyAGERRZWREMJDIH-UHFFFAOYSA-N
MW285.32 g/mol
LogP0.60
Rot. Bonds5

About 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid

2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid (PubChem CID 117238466) has the molecular formula C12H15NO5S and a molecular weight of 285.32 g/mol. Its IUPAC name is 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid.

Molecular Properties

Compound Name2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
PubChem CID117238466
Molecular FormulaC12H15NO5S
Molecular Weight285.32 g/mol
Exact Mass285.07
IUPAC Name2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid
SMILESO=C(O)C(COc1cccnc1)C1CCS(=O)(=O)C1
InChIInChI=1S/C12H15NO5S/c14-12(15)11(9-3-5-19(16,17)8-9)7-18-10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,14,15)
InChIKeyAGERRZWREMJDIH-UHFFFAOYSA-N
XLogP0.60
TPSA93.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,1-dioxothian-4-yl)-3-phenoxypropanoic acid
CID 117239668
2-(1,1-dioxothiolan-3-yl)-3-(4-fluorophenoxy)propanoic acid
CID 117238406
2-(1,1-dioxothiolan-3-yl)-3-(2-fluorophenoxy)propanoic acid
CID 117238250
2-(1,1-dioxothian-4-yl)-3-(4-hydroxyphenoxy)propanoic acid
CID 117239796
2-(1,1-dioxothiolan-3-yl)-3-methoxypropanoic acid
CID 103975911
2-(1,1-dioxothian-4-yl)-2-pyridin-3-ylacetic acid
CID 116821382
2-(1,1-dioxothiolan-3-yl)-3-(2,2,2-trifluoroethoxy)propanoic acid
CID 106705354
2-(1,1-dioxothiolan-3-yl)-6-phenylhexanoic acid
CID 114334150
3-(4-chlorophenyl)-2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 60794066
2-(1,1-dioxothiolan-3-yl)-3-(1,3-thiazol-4-yl)propanoic acid
CID 54982854
(2R)-3-(3-bromophenyl)-2-[(3R)-1,1-dioxothiolan-3-yl]propanoic acid
CID 93324806
2-cyclohexyl-3-pyridin-3-yloxypropan-1-ol
CID 117246006

Frequently Asked Questions

What is the IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid?
The IUPAC name of 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid (CID 117238466) is 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid.
What is the SMILES notation for 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid?
The canonical SMILES for 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid is O=C(O)C(COc1cccnc1)C1CCS(=O)(=O)C1.
What is the InChIKey of 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid?
The InChIKey is AGERRZWREMJDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5S/c14-12(15)11(9-3-5-19(16,17)8-9)7-18-10-2-1-4-13-6-10/h1-2,4,6,9,11H,3,5,7-8H2,(H,14,15).
What are the key properties of 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid?
2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid has a molecular weight of 285.32 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1-dioxothiolan-3-yl)-3-pyridin-3-yloxypropanoic acid is sourced from PubChem (CID 117238466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).