3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid

C12H17NO5S — CID 115083344

IUPAC3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)CCc1coc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H17NO5S/c14-12(15)5-4-9-8-18-11(13-9)7-10-3-1-2-6-19(10,16)17/h8,10H,1-7H2,(H,14,15)
InChIKeyIUJCDYLLKZUZKZ-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.20
Rot. Bonds5

About 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid

3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid (PubChem CID 115083344) has the molecular formula C12H17NO5S and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
PubChem CID115083344
Molecular FormulaC12H17NO5S
Molecular Weight287.34 g/mol
Exact Mass287.08
IUPAC Name3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
SMILESO=C(O)CCc1coc(CC2CCCCS2(=O)=O)n1
InChIInChI=1S/C12H17NO5S/c14-12(15)5-4-9-8-18-11(13-9)7-10-3-1-2-6-19(10,16)17/h8,10H,1-7H2,(H,14,15)
InChIKeyIUJCDYLLKZUZKZ-UHFFFAOYSA-N
XLogP1.20
TPSA97.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115083178
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-amine
CID 115083160
3-[2-[(1-methylpiperidin-3-yl)methyl]-1,3-oxazol-4-yl]propanoic acid
CID 115083507
3-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-thiazol-4-yl]propanoic acid
CID 115088740
2-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]acetic acid
CID 115078447
2-[2-[(1,1-dioxothiolan-2-yl)methyl]-1,3-oxazol-4-yl]propan-1-ol
CID 115083091
3-[2-(3-hydroxypropyl)-1,3-oxazol-4-yl]propanoic acid
CID 115081944
2-[2-[(1,1-dioxothian-4-yl)methyl]-1,3-oxazol-4-yl]acetic acid
CID 115082575
1-[5-[(1,1-dioxothian-2-yl)methyl]-1,2,4-oxadiazol-3-yl]ethanone
CID 115078307
3-(4-ethyl-1,3-oxazol-2-yl)propanoic acid
CID 82412935
2-[2-[(1,1-dioxothiolan-3-yl)methyl]-1,3-oxazol-4-yl]ethanol
CID 115082298
3-[2-(oxan-3-yl)-1,3-oxazol-4-yl]propanoic acid
CID 115034902

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The IUPAC name of 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid (CID 115083344) is 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid.
What is the SMILES notation for 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The canonical SMILES for 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid is O=C(O)CCc1coc(CC2CCCCS2(=O)=O)n1.
What is the InChIKey of 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid?
The InChIKey is IUJCDYLLKZUZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5S/c14-12(15)5-4-9-8-18-11(13-9)7-10-3-1-2-6-19(10,16)17/h8,10H,1-7H2,(H,14,15).
What are the key properties of 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid?
3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid has a molecular weight of 287.34 g/mol, XLogP of 1.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dioxothian-2-yl)methyl]-1,3-oxazol-4-yl]propanoic acid is sourced from PubChem (CID 115083344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).