3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid

C15H13ClN2O6 — CID 118174626

IUPAC3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncco1
InChIInChI=1S/C15H13ClN2O6/c1-8(14-17-3-5-22-14)23-11-7-12-10(6-9(11)16)18(15(21)24-12)4-2-13(19)20/h3,5-8H,2,4H2,1H3,(H,19,20)/t8-/m1/s1
InChIKeyYNMJGONRZKCIGL-MRVPVSSYSA-N
MW352.73 g/mol
LogP2.85
Rot. Bonds6

About 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid

3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174626) has the molecular formula C15H13ClN2O6 and a molecular weight of 352.73 g/mol. Its IUPAC name is 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174626
Molecular FormulaC15H13ClN2O6
Molecular Weight352.73 g/mol
Exact Mass352.05
IUPAC Name3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESC[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncco1
InChIInChI=1S/C15H13ClN2O6/c1-8(14-17-3-5-22-14)23-11-7-12-10(6-9(11)16)18(15(21)24-12)4-2-13(19)20/h3,5-8H,2,4H2,1H3,(H,19,20)/t8-/m1/s1
InChIKeyYNMJGONRZKCIGL-MRVPVSSYSA-N
XLogP2.85
TPSA107.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174626) is 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is C[C@@H](Oc1cc2oc(=O)n(CCC(=O)O)c2cc1Cl)c1ncco1.
What is the InChIKey of 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is YNMJGONRZKCIGL-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H13ClN2O6/c1-8(14-17-3-5-22-14)23-11-7-12-10(6-9(11)16)18(15(21)24-12)4-2-13(19)20/h3,5-8H,2,4H2,1H3,(H,19,20)/t8-/m1/s1.
What are the key properties of 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 352.73 g/mol, XLogP of 2.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-[(1R)-1-(1,3-oxazol-2-yl)ethoxy]-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).