3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

C9H13NO4 — CID 62386103

IUPAC3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(C2CCOCC2)=NO1
InChIInChI=1S/C9H13NO4/c11-9(12)8-5-7(10-14-8)6-1-3-13-4-2-6/h6,8H,1-5H2,(H,11,12)
InChIKeyLAOORHINADPDSI-UHFFFAOYSA-N
MW199.21 g/mol
LogP0.64
Rot. Bonds2

About 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (PubChem CID 62386103) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.

Molecular Properties

Compound Name3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
PubChem CID62386103
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Name3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
SMILESO=C(O)C1CC(C2CCOCC2)=NO1
InChIInChI=1S/C9H13NO4/c11-9(12)8-5-7(10-14-8)6-1-3-13-4-2-6/h6,8H,1-5H2,(H,11,12)
InChIKeyLAOORHINADPDSI-UHFFFAOYSA-N
XLogP0.64
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The IUPAC name of 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid (CID 62386103) is 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid.
What is the SMILES notation for 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The canonical SMILES for 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is O=C(O)C1CC(C2CCOCC2)=NO1.
What is the InChIKey of 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
The InChIKey is LAOORHINADPDSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO4/c11-9(12)8-5-7(10-14-8)6-1-3-13-4-2-6/h6,8H,1-5H2,(H,11,12).
What are the key properties of 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid?
3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid has a molecular weight of 199.21 g/mol, XLogP of 0.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxan-4-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid is sourced from PubChem (CID 62386103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).