3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid

C8H13NO5 — CID 90244029

IUPAC3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(CO)(CO)CO1
InChIInChI=1S/C8H13NO5/c10-3-8(4-11)5-14-6(9-8)1-2-7(12)13/h10-11H,1-5H2,(H,12,13)
InChIKeyHPCQGEQYIXXIGG-UHFFFAOYSA-N
MW203.19 g/mol
LogP-1.00
Rot. Bonds5

About 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid

3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid (PubChem CID 90244029) has the molecular formula C8H13NO5 and a molecular weight of 203.19 g/mol. Its IUPAC name is 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid
PubChem CID90244029
Molecular FormulaC8H13NO5
Molecular Weight203.19 g/mol
Exact Mass203.08
IUPAC Name3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid
SMILESO=C(O)CCC1=NC(CO)(CO)CO1
InChIInChI=1S/C8H13NO5/c10-3-8(4-11)5-14-6(9-8)1-2-7(12)13/h10-11H,1-5H2,(H,12,13)
InChIKeyHPCQGEQYIXXIGG-UHFFFAOYSA-N
XLogP-1.00
TPSA99.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.19
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[2-ethyl-4-(hydroxymethyl)-5H-1,3-oxazol-4-yl]methyl propanoate
CID 20360862
methyl 2-[3-(hydroxymethyl)-3-methyl-6-oxo-2H-1,4-oxazin-5-yl]acetate
CID 54122499
[4-(hydroxymethyl)-2-methyl-5H-1,3-oxazol-4-yl]methyl acetate
CID 89115911
3-(4,4-Dimethyl-4,5-dihydro-1,3-oxazol-2-yl)propanoic acid
CID 39733686
2-Oxazolepropanoic acid, 4,5-dihydro-4,4-dimethyl-, methyl ester
CID 39733687

Frequently Asked Questions

What is the IUPAC name of 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid?
The IUPAC name of 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid (CID 90244029) is 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid?
The canonical SMILES for 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid is O=C(O)CCC1=NC(CO)(CO)CO1.
What is the InChIKey of 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid?
The InChIKey is HPCQGEQYIXXIGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5/c10-3-8(4-11)5-14-6(9-8)1-2-7(12)13/h10-11H,1-5H2,(H,12,13).
What are the key properties of 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid?
3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid has a molecular weight of 203.19 g/mol, XLogP of -1.00, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,4-bis(hydroxymethyl)-5H-1,3-oxazol-2-yl]propanoic acid is sourced from PubChem (CID 90244029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).