3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid

C11H15NO3S — CID 115044337

IUPAC3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid
SMILESCc1oc(CCC(=O)O)nc1C1CCSC1
InChIInChI=1S/C11H15NO3S/c1-7-11(8-4-5-16-6-8)12-9(15-7)2-3-10(13)14/h8H,2-6H2,1H3,(H,13,14)
InChIKeyUQWGWUDOMSCRPF-UHFFFAOYSA-N
MW241.31 g/mol
LogP2.22
Rot. Bonds4

About 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid

3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid (PubChem CID 115044337) has the molecular formula C11H15NO3S and a molecular weight of 241.31 g/mol. Its IUPAC name is 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid
PubChem CID115044337
Molecular FormulaC11H15NO3S
Molecular Weight241.31 g/mol
Exact Mass241.08
IUPAC Name3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid
SMILESCc1oc(CCC(=O)O)nc1C1CCSC1
InChIInChI=1S/C11H15NO3S/c1-7-11(8-4-5-16-6-8)12-9(15-7)2-3-10(13)14/h8H,2-6H2,1H3,(H,13,14)
InChIKeyUQWGWUDOMSCRPF-UHFFFAOYSA-N
XLogP2.22
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.31
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]methanol
CID 115021752
[5-methyl-4-(thian-4-yl)-1,3-oxazol-2-yl]methanol
CID 115028422
2-[5-(thiolan-3-yl)-1,3,4-oxadiazol-2-yl]acetic acid
CID 115028712
3-[2-(thiolan-3-yl)-1,3-thiazol-4-yl]propanoic acid
CID 115087775
3-[3-(1,4-oxathian-2-yl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 79965718
2-bromo-5-methyl-4-(thian-3-yl)-1,3-oxazole
CID 115048958
4-(thiolan-3-yl)-2-(trifluoromethyl)-1,3-oxazole-5-carboxylic acid
CID 115049712
3-[5-(thian-4-yl)furan-2-yl]propanoic acid
CID 83824815
2-[2-(thiolan-3-yl)-1,3-oxazol-5-yl]acetic acid
CID 115028315
2-[5-methyl-4-(oxan-3-yl)-1,3-oxazol-2-yl]ethanamine
CID 115026955
4-cyclopropyl-5-methyl-1,3-oxazole-2-carboxylic acid
CID 105433312
2-(thiolan-3-yl)-1,3-oxazole-5-carboxylic acid
CID 115021666

Frequently Asked Questions

What is the IUPAC name of 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid (CID 115044337) is 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid is Cc1oc(CCC(=O)O)nc1C1CCSC1.
What is the InChIKey of 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is UQWGWUDOMSCRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO3S/c1-7-11(8-4-5-16-6-8)12-9(15-7)2-3-10(13)14/h8H,2-6H2,1H3,(H,13,14).
What are the key properties of 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid?
3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 241.31 g/mol, XLogP of 2.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-methyl-4-(thiolan-3-yl)-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 115044337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).