1,3-benzoxazol-5-yl cyclobutanecarboxylate

C12H11NO3 — CID 110494343

IUPAC1,3-benzoxazol-5-yl cyclobutanecarboxylate
SMILESO=C(Oc1ccc2ocnc2c1)C1CCC1
InChIInChI=1S/C12H11NO3/c14-12(8-2-1-3-8)16-9-4-5-11-10(6-9)13-7-15-11/h4-8H,1-3H2
InChIKeyRWRRKVQJFJHJLK-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.53
Rot. Bonds2

About 1,3-benzoxazol-5-yl cyclobutanecarboxylate

1,3-benzoxazol-5-yl cyclobutanecarboxylate (PubChem CID 110494343) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl cyclobutanecarboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl cyclobutanecarboxylate
PubChem CID110494343
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1,3-benzoxazol-5-yl cyclobutanecarboxylate
SMILESO=C(Oc1ccc2ocnc2c1)C1CCC1
InChIInChI=1S/C12H11NO3/c14-12(8-2-1-3-8)16-9-4-5-11-10(6-9)13-7-15-11/h4-8H,1-3H2
InChIKeyRWRRKVQJFJHJLK-UHFFFAOYSA-N
XLogP2.53
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl cyclobutanecarboxylate?
The IUPAC name of 1,3-benzoxazol-5-yl cyclobutanecarboxylate (CID 110494343) is 1,3-benzoxazol-5-yl cyclobutanecarboxylate.
What is the SMILES notation for 1,3-benzoxazol-5-yl cyclobutanecarboxylate?
The canonical SMILES for 1,3-benzoxazol-5-yl cyclobutanecarboxylate is O=C(Oc1ccc2ocnc2c1)C1CCC1.
What is the InChIKey of 1,3-benzoxazol-5-yl cyclobutanecarboxylate?
The InChIKey is RWRRKVQJFJHJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c14-12(8-2-1-3-8)16-9-4-5-11-10(6-9)13-7-15-11/h4-8H,1-3H2.
What are the key properties of 1,3-benzoxazol-5-yl cyclobutanecarboxylate?
1,3-benzoxazol-5-yl cyclobutanecarboxylate has a molecular weight of 217.22 g/mol, XLogP of 2.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl cyclobutanecarboxylate is sourced from PubChem (CID 110494343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).