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

C15H16ClNO5 — CID 118174599

IUPAC3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIInChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyVZSAISDQEBTHJE-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.90
Rot. Bonds6

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

3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (PubChem CID 118174599) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
PubChem CID118174599
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Name3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
SMILESO=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21
InChIInChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19)
InChIKeyVZSAISDQEBTHJE-UHFFFAOYSA-N
XLogP2.90
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The IUPAC name of 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid (CID 118174599) is 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid.
What is the SMILES notation for 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The canonical SMILES for 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is O=C(O)CCn1c(=O)oc2cc(OCC3CCC3)c(Cl)cc21.
What is the InChIKey of 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
The InChIKey is VZSAISDQEBTHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO5/c16-10-6-11-13(7-12(10)21-8-9-2-1-3-9)22-15(20)17(11)5-4-14(18)19/h6-7,9H,1-5,8H2,(H,18,19).
What are the key properties of 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid?
3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid has a molecular weight of 325.75 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-chloro-6-(cyclobutylmethoxy)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid is sourced from PubChem (CID 118174599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).